N-[[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methyl]pyrimidine-2-carboxamide

C25H24N8O2 — CID 136950883

IUPACN-[[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methyl]pyrimidine-2-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1nc(Nc2cccc(CNC(=O)c3ncccn3)c2)c2c(=O)[nH]ccc21
InChIInChI=1S/C25H24N8O2/c26-14-17-6-1-2-8-19(17)33-20-9-12-29-24(34)21(20)22(32-33)31-18-7-3-5-16(13-18)15-30-25(35)23-27-10-4-11-28-23/h3-5,7,9-13,17,19H,1-2,6,8,15H2,(H,29,34)(H,30,35)(H,31,32)/t17-,19+/m1/s1
InChIKeyHUTCBQJYCVVCAW-MJGOQNOKSA-N
MW468.52 g/mol
LogP3.44
Rot. Bonds6

About N-[[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methyl]pyrimidine-2-carboxamide

N-[[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methyl]pyrimidine-2-carboxamide (PubChem CID 136950883) has the molecular formula C25H24N8O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is N-[[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methyl]pyrimidine-2-carboxamide
PubChem CID136950883
Molecular FormulaC25H24N8O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC NameN-[[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methyl]pyrimidine-2-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1nc(Nc2cccc(CNC(=O)c3ncccn3)c2)c2c(=O)[nH]ccc21
InChIInChI=1S/C25H24N8O2/c26-14-17-6-1-2-8-19(17)33-20-9-12-29-24(34)21(20)22(32-33)31-18-7-3-5-16(13-18)15-30-25(35)23-27-10-4-11-28-23/h3-5,7,9-13,17,19H,1-2,6,8,15H2,(H,29,34)(H,30,35)(H,31,32)/t17-,19+/m1/s1
InChIKeyHUTCBQJYCVVCAW-MJGOQNOKSA-N
XLogP3.44
TPSA141.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methyl]pyrimidine-2-carboxamide with MolForge

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Related Compounds

[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methylcarbamic acid
CID 137089642
5-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2,3-dihydro-1H-indene-2-carboxylic acid
CID 136950728
(2S)-2-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137217541
cis-(1S,2S)-2-[3-[4-(3-hydroxyoxetan-3-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137089723
propan-2-yl 6-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]quinoline-2-carboxylate
CID 136638993
(2S)-2-[3-[[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137217791
2-[3-[4-[2-methyl-1-(triazol-1-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136639259
N-tert-butyl-4-[[1-(2-cyanocyclopentyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide
CID 136639246
1-cyclohexyl-3-[3-[(2-iminoethyldiazenyl)methyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137030186
(3R)-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298323
(3R)-3-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298354
(6S,7R)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile
CID 140742513

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methyl]pyrimidine-2-carboxamide?
The IUPAC name of N-[[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methyl]pyrimidine-2-carboxamide (CID 136950883) is N-[[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methyl]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methyl]pyrimidine-2-carboxamide?
The canonical SMILES for N-[[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methyl]pyrimidine-2-carboxamide is N#C[C@H]1CCCC[C@@H]1n1nc(Nc2cccc(CNC(=O)c3ncccn3)c2)c2c(=O)[nH]ccc21.
What is the InChIKey of N-[[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methyl]pyrimidine-2-carboxamide?
The InChIKey is HUTCBQJYCVVCAW-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H24N8O2/c26-14-17-6-1-2-8-19(17)33-20-9-12-29-24(34)21(20)22(32-33)31-18-7-3-5-16(13-18)15-30-25(35)23-27-10-4-11-28-23/h3-5,7,9-13,17,19H,1-2,6,8,15H2,(H,29,34)(H,30,35)(H,31,32)/t17-,19+/m1/s1.
What are the key properties of N-[[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methyl]pyrimidine-2-carboxamide?
N-[[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methyl]pyrimidine-2-carboxamide has a molecular weight of 468.52 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 136950883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).