4-[4-[[[4-[[1-[3-[[4-[(3R)-4-acetyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

C62H68F3N13O5 — CID 167010743

IUPAC4-[4-[[[4-[[1-[3-[[4-[(3R)-4-acetyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
SMILESCCc1cc(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(CN(C)Cc3ccc(CC4CCN(C(=O)CCNc5nc6c(c(N7CCN(C(C)=O)[C@H](CC#N)C7)n5)CCN(c5cccc7ccccc57)C6)CC4)cc3)cc2)c(O)cc1O
InChIInChI=1S/C62H68F3N13O5/c1-4-45-33-51(55(81)34-54(45)80)58-71-72-59(60(83)68-39-62(63,64)65)78(58)47-18-16-44(17-19-47)36-73(3)35-43-14-12-41(13-15-43)32-42-22-27-74(28-23-42)56(82)21-26-67-61-69-52-38-75(53-11-7-9-46-8-5-6-10-49(46)53)29-24-50(52)57(70-61)76-30-31-77(40(2)79)48(37-76)20-25-66/h5-19,33-34,42,48,80-81H,4,20-24,26-32,35-39H2,1-3H3,(H,68,83)(H,67,69,70)/t48-/m1/s1
InChIKeyDTTNZDRINJTMEX-QSCHNALKSA-N
MW1132.31 g/mol
LogP8.57
Rot. Bonds18

About 4-[4-[[[4-[[1-[3-[[4-[(3R)-4-acetyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

4-[4-[[[4-[[1-[3-[[4-[(3R)-4-acetyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 167010743) has the molecular formula C62H68F3N13O5 and a molecular weight of 1132.31 g/mol. Its IUPAC name is 4-[4-[[[4-[[1-[3-[[4-[(3R)-4-acetyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name4-[4-[[[4-[[1-[3-[[4-[(3R)-4-acetyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
PubChem CID167010743
Molecular FormulaC62H68F3N13O5
Molecular Weight1132.31 g/mol
Exact Mass1131.54
IUPAC Name4-[4-[[[4-[[1-[3-[[4-[(3R)-4-acetyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
SMILESCCc1cc(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(CN(C)Cc3ccc(CC4CCN(C(=O)CCNc5nc6c(c(N7CCN(C(C)=O)[C@H](CC#N)C7)n5)CCN(c5cccc7ccccc57)C6)CC4)cc3)cc2)c(O)cc1O
InChIInChI=1S/C62H68F3N13O5/c1-4-45-33-51(55(81)34-54(45)80)58-71-72-59(60(83)68-39-62(63,64)65)78(58)47-18-16-44(17-19-47)36-73(3)35-43-14-12-41(13-15-43)32-42-22-27-74(28-23-42)56(82)21-26-67-61-69-52-38-75(53-11-7-9-46-8-5-6-10-49(46)53)29-24-50(52)57(70-61)76-30-31-77(40(2)79)48(37-76)20-25-66/h5-19,33-34,42,48,80-81H,4,20-24,26-32,35-39H2,1-3H3,(H,68,83)(H,67,69,70)/t48-/m1/s1
InChIKeyDTTNZDRINJTMEX-QSCHNALKSA-N
XLogP8.57
TPSA212.21 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.31
LogP ≤ 58.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 4-[4-[[[4-[[1-[3-[[4-[(3R)-4-acetyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[4-[[1-[3-[[4-[(3R)-4-acetyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 4-[4-[[[4-[[1-[3-[[4-[(3R)-4-acetyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 167010743) is 4-[4-[[[4-[[1-[3-[[4-[(3R)-4-acetyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 4-[4-[[[4-[[1-[3-[[4-[(3R)-4-acetyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 4-[4-[[[4-[[1-[3-[[4-[(3R)-4-acetyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is CCc1cc(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(CN(C)Cc3ccc(CC4CCN(C(=O)CCNc5nc6c(c(N7CCN(C(C)=O)[C@H](CC#N)C7)n5)CCN(c5cccc7ccccc57)C6)CC4)cc3)cc2)c(O)cc1O.
What is the InChIKey of 4-[4-[[[4-[[1-[3-[[4-[(3R)-4-acetyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is DTTNZDRINJTMEX-QSCHNALKSA-N. The full InChI is InChI=1S/C62H68F3N13O5/c1-4-45-33-51(55(81)34-54(45)80)58-71-72-59(60(83)68-39-62(63,64)65)78(58)47-18-16-44(17-19-47)36-73(3)35-43-14-12-41(13-15-43)32-42-22-27-74(28-23-42)56(82)21-26-67-61-69-52-38-75(53-11-7-9-46-8-5-6-10-49(46)53)29-24-50(52)57(70-61)76-30-31-77(40(2)79)48(37-76)20-25-66/h5-19,33-34,42,48,80-81H,4,20-24,26-32,35-39H2,1-3H3,(H,68,83)(H,67,69,70)/t48-/m1/s1.
What are the key properties of 4-[4-[[[4-[[1-[3-[[4-[(3R)-4-acetyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
4-[4-[[[4-[[1-[3-[[4-[(3R)-4-acetyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 1132.31 g/mol, XLogP of 8.57, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[4-[[1-[3-[[4-[(3R)-4-acetyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167010743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).