1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-[methyl(3,3,3-trifluoropropyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone

C27H37F3N10O — CID 129270115

IUPAC1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-[methyl(3,3,3-trifluoropropyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6N(C)CCC(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C27H37F3N10O/c1-35-10-12-37(13-11-35)23(41)18-39-17-21(14-31-39)32-26-33-25-22(4-3-8-40(25)34-26)38-15-19-5-6-20(16-38)24(19)36(2)9-7-27(28,29)30/h3-4,8,14,17,19-20,24H,5-7,9-13,15-16,18H2,1-2H3,(H,32,34)/t19-,20+,24?
InChIKeyCTOQEWKZCHZPER-VXMMSVGHSA-N
MW574.66 g/mol
LogP2.54
Rot. Bonds8

About 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-[methyl(3,3,3-trifluoropropyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone

1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-[methyl(3,3,3-trifluoropropyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (PubChem CID 129270115) has the molecular formula C27H37F3N10O and a molecular weight of 574.66 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-[methyl(3,3,3-trifluoropropyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-[methyl(3,3,3-trifluoropropyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
PubChem CID129270115
Molecular FormulaC27H37F3N10O
Molecular Weight574.66 g/mol
Exact Mass574.31
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-[methyl(3,3,3-trifluoropropyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6N(C)CCC(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C27H37F3N10O/c1-35-10-12-37(13-11-35)23(41)18-39-17-21(14-31-39)32-26-33-25-22(4-3-8-40(25)34-26)38-15-19-5-6-20(16-38)24(19)36(2)9-7-27(28,29)30/h3-4,8,14,17,19-20,24H,5-7,9-13,15-16,18H2,1-2H3,(H,32,34)/t19-,20+,24?
InChIKeyCTOQEWKZCHZPER-VXMMSVGHSA-N
XLogP2.54
TPSA90.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.66
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-[methyl(3,3,3-trifluoropropyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-[methyl(3,3,3-trifluoropropyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-[methyl(3,3,3-trifluoropropyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (CID 129270115) is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-[methyl(3,3,3-trifluoropropyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-[methyl(3,3,3-trifluoropropyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-[methyl(3,3,3-trifluoropropyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6N(C)CCC(F)(F)F)cccn4n3)cn2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-[methyl(3,3,3-trifluoropropyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The InChIKey is CTOQEWKZCHZPER-VXMMSVGHSA-N. The full InChI is InChI=1S/C27H37F3N10O/c1-35-10-12-37(13-11-35)23(41)18-39-17-21(14-31-39)32-26-33-25-22(4-3-8-40(25)34-26)38-15-19-5-6-20(16-38)24(19)36(2)9-7-27(28,29)30/h3-4,8,14,17,19-20,24H,5-7,9-13,15-16,18H2,1-2H3,(H,32,34)/t19-,20+,24?.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-[methyl(3,3,3-trifluoropropyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-[methyl(3,3,3-trifluoropropyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone has a molecular weight of 574.66 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-[methyl(3,3,3-trifluoropropyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone is sourced from PubChem (CID 129270115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).