1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-fluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile

C40H42FN13O2 — CID 171407042

IUPAC1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-fluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESC[C@H](C#N)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-n1cc(C2CCC(CCN3CCC(c4ccc(N5CCC(=O)NC5=O)cc4)C(F)C3)CC2)nn1
InChIInChI=1S/C40H42FN13O2/c1-25(18-42)47-34-17-37(54-39-30(21-46-54)16-27(19-43)20-45-39)44-22-36(34)53-24-35(49-50-53)29-4-2-26(3-5-29)10-13-51-14-11-32(33(41)23-51)28-6-8-31(9-7-28)52-15-12-38(55)48-40(52)56/h6-9,16-17,20-22,24-26,29,32-33H,2-5,10-15,23H2,1H3,(H,44,47)(H,48,55,56)/t25-,26?,29?,32?,33?/m1/s1
InChIKeyYZJREFVHWISDLY-DWKZZRJASA-N
MW755.86 g/mol
LogP5.53
Rot. Bonds10

About 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-fluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile

1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-fluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 171407042) has the molecular formula C40H42FN13O2 and a molecular weight of 755.86 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-fluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-fluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID171407042
Molecular FormulaC40H42FN13O2
Molecular Weight755.86 g/mol
Exact Mass755.36
IUPAC Name1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-fluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESC[C@H](C#N)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-n1cc(C2CCC(CCN3CCC(c4ccc(N5CCC(=O)NC5=O)cc4)C(F)C3)CC2)nn1
InChIInChI=1S/C40H42FN13O2/c1-25(18-42)47-34-17-37(54-39-30(21-46-54)16-27(19-43)20-45-39)44-22-36(34)53-24-35(49-50-53)29-4-2-26(3-5-29)10-13-51-14-11-32(33(41)23-51)28-6-8-31(9-7-28)52-15-12-38(55)48-40(52)56/h6-9,16-17,20-22,24-26,29,32-33H,2-5,10-15,23H2,1H3,(H,44,47)(H,48,55,56)/t25-,26?,29?,32?,33?/m1/s1
InChIKeyYZJREFVHWISDLY-DWKZZRJASA-N
XLogP5.53
TPSA186.57 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.86
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-fluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile with MolForge

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Related Compounds

Vustanaciclib
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CID 71624602
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(2-piperidin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
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CID 46888385
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N-[6-[2-(4-Cyano-phenyl)-2H-pyrazol-3-yl]-7-methyl-8-(3-trifluoromethyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-dimethylamino-acetamide
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N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 168079772
N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
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CID 76684364
N-[6-[5-[4-(2-cyanoethyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
CID 76684365
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CID 76684452

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-fluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-fluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 171407042) is 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-fluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-fluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-fluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is C[C@H](C#N)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-n1cc(C2CCC(CCN3CCC(c4ccc(N5CCC(=O)NC5=O)cc4)C(F)C3)CC2)nn1.
What is the InChIKey of 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-fluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is YZJREFVHWISDLY-DWKZZRJASA-N. The full InChI is InChI=1S/C40H42FN13O2/c1-25(18-42)47-34-17-37(54-39-30(21-46-54)16-27(19-43)20-45-39)44-22-36(34)53-24-35(49-50-53)29-4-2-26(3-5-29)10-13-51-14-11-32(33(41)23-51)28-6-8-31(9-7-28)52-15-12-38(55)48-40(52)56/h6-9,16-17,20-22,24-26,29,32-33H,2-5,10-15,23H2,1H3,(H,44,47)(H,48,55,56)/t25-,26?,29?,32?,33?/m1/s1.
What are the key properties of 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-fluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?
1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-fluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 755.86 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-fluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171407042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).