N-[(3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-chloropyridine-2-carboxamide

C30H31ClN8O3 — CID 155388117

IUPACN-[(3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-chloropyridine-2-carboxamide
SMILESCC(C)(O)COc1cc(-c2cnc(N3C[C@@H]4CC(C)(NC(=O)c5ncccc5Cl)C[C@@H]4C3)cn2)c2c(C#N)cnn2c1
InChIInChI=1S/C30H31ClN8O3/c1-29(2,41)17-42-21-7-22(27-20(10-32)11-36-39(27)16-21)24-12-35-25(13-34-24)38-14-18-8-30(3,9-19(18)15-38)37-28(40)26-23(31)5-4-6-33-26/h4-7,11-13,16,18-19,41H,8-9,14-15,17H2,1-3H3,(H,37,40)/t18-,19+,30?
InChIKeyIMDTYYYZHHXUKM-CKXKXMPSSA-N
MW587.08 g/mol
LogP3.90
Rot. Bonds7

About N-[(3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-chloropyridine-2-carboxamide

N-[(3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-chloropyridine-2-carboxamide (PubChem CID 155388117) has the molecular formula C30H31ClN8O3 and a molecular weight of 587.08 g/mol. Its IUPAC name is N-[(3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-chloropyridine-2-carboxamide
PubChem CID155388117
Molecular FormulaC30H31ClN8O3
Molecular Weight587.08 g/mol
Exact Mass586.22
IUPAC NameN-[(3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-chloropyridine-2-carboxamide
SMILESCC(C)(O)COc1cc(-c2cnc(N3C[C@@H]4CC(C)(NC(=O)c5ncccc5Cl)C[C@@H]4C3)cn2)c2c(C#N)cnn2c1
InChIInChI=1S/C30H31ClN8O3/c1-29(2,41)17-42-21-7-22(27-20(10-32)11-36-39(27)16-21)24-12-35-25(13-34-24)38-14-18-8-30(3,9-19(18)15-38)37-28(40)26-23(31)5-4-6-33-26/h4-7,11-13,16,18-19,41H,8-9,14-15,17H2,1-3H3,(H,37,40)/t18-,19+,30?
InChIKeyIMDTYYYZHHXUKM-CKXKXMPSSA-N
XLogP3.90
TPSA141.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.08
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-chloropyridine-2-carboxamide with MolForge

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Related Compounds

N-[(3aR,6aS)-2-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide
CID 164818188
3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylpyridine-2-carboxamide
CID 134436378
3-chloro-N-[1-[5-[3-cyano-6-[2-(dimethylamino)ethoxy]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]pyridine-2-carboxamide
CID 134435978
tert-butyl N-[1-[[4-[6-[4-[(3-chloropyridine-2-carbonyl)amino]-4-methylpiperidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclopropyl]carbamate
CID 155301261
6-(2-hydroxy-2-methylpropoxy)-4-[5-(methylamino)pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 155405921
(2R)-2-[[4-[5-[4-[(2-chloro-6-methylbenzoyl)amino]-4-methylpiperidin-1-yl]pyrazin-2-yl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylic acid
CID 134497110
4-[5-[6-(5-fluoro-6-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 139313370
N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-4-ethynylbenzamide
CID 146667149
N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-2,6-difluorobenzamide
CID 134436097
2-chloro-N-[[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluorobenzamide
CID 164818267
tert-butyl 3-[[4-[5-[4-[(2-chloro-6-methylbenzoyl)amino]-4-methylpiperidin-1-yl]pyrazin-2-yl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate
CID 134436361
2-chloro-N-[1-[5-[3-cyano-6-[[(2S)-4-ethylmorpholin-2-yl]methoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide
CID 134436140

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-chloropyridine-2-carboxamide?
The IUPAC name of N-[(3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-chloropyridine-2-carboxamide (CID 155388117) is N-[(3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[(3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-chloropyridine-2-carboxamide?
The canonical SMILES for N-[(3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-chloropyridine-2-carboxamide is CC(C)(O)COc1cc(-c2cnc(N3C[C@@H]4CC(C)(NC(=O)c5ncccc5Cl)C[C@@H]4C3)cn2)c2c(C#N)cnn2c1.
What is the InChIKey of N-[(3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-chloropyridine-2-carboxamide?
The InChIKey is IMDTYYYZHHXUKM-CKXKXMPSSA-N. The full InChI is InChI=1S/C30H31ClN8O3/c1-29(2,41)17-42-21-7-22(27-20(10-32)11-36-39(27)16-21)24-12-35-25(13-34-24)38-14-18-8-30(3,9-19(18)15-38)37-28(40)26-23(31)5-4-6-33-26/h4-7,11-13,16,18-19,41H,8-9,14-15,17H2,1-3H3,(H,37,40)/t18-,19+,30?.
What are the key properties of N-[(3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-chloropyridine-2-carboxamide?
N-[(3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-chloropyridine-2-carboxamide has a molecular weight of 587.08 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-chloropyridine-2-carboxamide is sourced from PubChem (CID 155388117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).