2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;3-[4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidin-1-yl]-3-oxopropanenitrile;4,4,4-trifluoro-1-[8-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]butan-1-one

C112H143ClF3N41O6 — CID 162054807

About 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;3-[4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidin-1-yl]-3-oxopropanenitrile;4,4,4-trifluoro-1-[8-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]butan-1-one

2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;3-[4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidin-1-yl]-3-oxopropanenitrile;4,4,4-trifluoro-1-[8-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]butan-1-one (PubChem CID 162054807) has the molecular formula C112H143ClF3N41O6 and a molecular weight of 2252.10 g/mol. Its IUPAC name is 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;3-[4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidin-1-yl]-3-oxopropanenitrile;4,4,4-trifluoro-1-[8-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]butan-1-one.

Molecular Properties

• Compound Name: 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;3-[4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidin-1-yl]-3-oxopropanenitrile;4,4,4-trifluoro-1-[8-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]butan-1-one
• PubChem CID: 162054807
• Molecular Formula: C112H143ClF3N41O6
• Molecular Weight: 2252.10 g/mol
• Exact Mass: 2250.18
• IUPAC Name: 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;3-[4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidin-1-yl]-3-oxopropanenitrile;4,4,4-trifluoro-1-[8-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]butan-1-one
• SMILES: CN1CCN(C(=O)Cn2cc(Nc3nc4c(C5=CC6CCC(C5)N6Cc5ccc(Cl)cc5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C6CCC5CN(C(=O)CCC(F)(F)F)C6)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C5CCN(C(=O)CC#N)CC5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6CC5CC5)cccn4n3)cn2)CC1
• InChI: InChI=1S/C30H34ClN9O.C30H40N12O2.C26H33F3N10O2.C26H36N10O/c1-36-11-13-37(14-12-36)28(41)20-38-19-24(17-32-38)33-30-34-29-27(3-2-10-40(29)35-30)22-15-25-8-9-26(16-22)39(25)18-21-4-6-23(31)7-5-21;1-36-13-15-38(16-14-36)28(44)21-40-18-22(17-32-40)33-30-34-29-26(3-2-10-41(29)35-30)39-19-24-4-5-25(20-39)42(24)23-7-11-37(12-8-23)27(43)6-9-31;1-34-9-11-35(12-10-34)23(41)17-37-14-18(13-30-37)31-25-32-24-21(3-2-8-38(24)33-25)39-19-4-5-20(39)16-36(15-19)22(40)6-7-26(27,28)29;1-31-9-11-32(12-10-31)24(37)18-34-15-20(13-27-34)28-26-29-25-23(3-2-8-36(25)30-26)33-16-21-6-7-22(17-33)35(21)14-19-4-5-19/h2-7,10,15,17,19,25-26H,8-9,11-14,16,18,20H2,1H3,(H,33,35);2-3,10,17-18,23-25H,4-8,11-16,19-21H2,1H3,(H,33,35);2-3,8,13-14,19-20H,4-7,9-12,15-17H2,1H3,(H,31,33);2-3,8,13,15,19,21-22H,4-7,9-12,14,16-18H2,1H3,(H,28,30)
• InChIKey: YZANEJZRKWJENN-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 418.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 41
• Rotatable Bonds: 28
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2252.10
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;3-[4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidin-1-yl]-3-oxopropanenitrile;4,4,4-trifluoro-1-[8-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]butan-1-one?

The IUPAC name of 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;3-[4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidin-1-yl]-3-oxopropanenitrile;4,4,4-trifluoro-1-[8-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]butan-1-one (CID 162054807) is 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;3-[4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidin-1-yl]-3-oxopropanenitrile;4,4,4-trifluoro-1-[8-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]butan-1-one.

What is the SMILES notation for 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;3-[4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidin-1-yl]-3-oxopropanenitrile;4,4,4-trifluoro-1-[8-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]butan-1-one?

The canonical SMILES for 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;3-[4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidin-1-yl]-3-oxopropanenitrile;4,4,4-trifluoro-1-[8-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]butan-1-one is CN1CCN(C(=O)Cn2cc(Nc3nc4c(C5=CC6CCC(C5)N6Cc5ccc(Cl)cc5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C6CCC5CN(C(=O)CCC(F)(F)F)C6)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C5CCN(C(=O)CC#N)CC5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6CC5CC5)cccn4n3)cn2)CC1.

What is the InChIKey of 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;3-[4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidin-1-yl]-3-oxopropanenitrile;4,4,4-trifluoro-1-[8-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]butan-1-one?

The InChIKey is YZANEJZRKWJENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN9O.C30H40N12O2.C26H33F3N10O2.C26H36N10O/c1-36-11-13-37(14-12-36)28(41)20-38-19-24(17-32-38)33-30-34-29-27(3-2-10-40(29)35-30)22-15-25-8-9-26(16-22)39(25)18-21-4-6-23(31)7-5-21;1-36-13-15-38(16-14-36)28(44)21-40-18-22(17-32-40)33-30-34-29-26(3-2-10-41(29)35-30)39-19-24-4-5-25(20-39)42(24)23-7-11-37(12-8-23)27(43)6-9-31;1-34-9-11-35(12-10-34)23(41)17-37-14-18(13-30-37)31-25-32-24-21(3-2-8-38(24)33-25)39-19-4-5-20(39)16-36(15-19)22(40)6-7-26(27,28)29;1-31-9-11-32(12-10-31)24(37)18-34-15-20(13-27-34)28-26-29-25-23(3-2-8-36(25)30-26)33-16-21-6-7-22(17-33)35(21)14-19-4-5-19/h2-7,10,15,17,19,25-26H,8-9,11-14,16,18,20H2,1H3,(H,33,35);2-3,10,17-18,23-25H,4-8,11-16,19-21H2,1H3,(H,33,35);2-3,8,13-14,19-20H,4-7,9-12,15-17H2,1H3,(H,31,33);2-3,8,13,15,19,21-22H,4-7,9-12,14,16-18H2,1H3,(H,28,30).

What are the key properties of 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;3-[4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidin-1-yl]-3-oxopropanenitrile;4,4,4-trifluoro-1-[8-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]butan-1-one?

2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;3-[4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidin-1-yl]-3-oxopropanenitrile;4,4,4-trifluoro-1-[8-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]butan-1-one has a molecular weight of 2252.10 g/mol, XLogP of 8.39, 28 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;3-[4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidin-1-yl]-3-oxopropanenitrile;4,4,4-trifluoro-1-[8-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]butan-1-one is sourced from PubChem (CID 162054807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).