2-chloro-N-[(3R,4S)-1-[5-(3-cyano-6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide

C26H22ClFN6O3 — CID 134435678

IUPAC2-chloro-N-[(3R,4S)-1-[5-(3-cyano-6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide
SMILESCOc1cc(-c2ccc(N3CC[C@H](NC(=O)c4c(F)cccc4Cl)[C@H](O)C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C26H22ClFN6O3/c1-37-17-9-18(25-16(10-29)12-31-34(25)13-17)15-5-6-23(30-11-15)33-8-7-21(22(35)14-33)32-26(36)24-19(27)3-2-4-20(24)28/h2-6,9,11-13,21-22,35H,7-8,14H2,1H3,(H,32,36)/t21-,22+/m0/s1
InChIKeyKLPQBYAPZUWTJC-FCHUYYIVSA-N
MW520.95 g/mol
LogP3.44
Rot. Bonds5

About 2-chloro-N-[(3R,4S)-1-[5-(3-cyano-6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide

2-chloro-N-[(3R,4S)-1-[5-(3-cyano-6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide (PubChem CID 134435678) has the molecular formula C26H22ClFN6O3 and a molecular weight of 520.95 g/mol. Its IUPAC name is 2-chloro-N-[(3R,4S)-1-[5-(3-cyano-6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(3R,4S)-1-[5-(3-cyano-6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide
PubChem CID134435678
Molecular FormulaC26H22ClFN6O3
Molecular Weight520.95 g/mol
Exact Mass520.14
IUPAC Name2-chloro-N-[(3R,4S)-1-[5-(3-cyano-6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide
SMILESCOc1cc(-c2ccc(N3CC[C@H](NC(=O)c4c(F)cccc4Cl)[C@H](O)C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C26H22ClFN6O3/c1-37-17-9-18(25-16(10-29)12-31-34(25)13-17)15-5-6-23(30-11-15)33-8-7-21(22(35)14-33)32-26(36)24-19(27)3-2-4-20(24)28/h2-6,9,11-13,21-22,35H,7-8,14H2,1H3,(H,32,36)/t21-,22+/m0/s1
InChIKeyKLPQBYAPZUWTJC-FCHUYYIVSA-N
XLogP3.44
TPSA115.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.95
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-chloro-N-[(3R,4S)-1-[5-(3-cyano-6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide with MolForge

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Related Compounds

N-[(3S)-1-[5-(3-cyano-6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3-methylbutanamide
CID 155455830
[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamic acid
CID 134496998
[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamic acid
CID 134496805
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
[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-hydroxypiperidin-3-yl]carbamic acid
CID 134497021
3-chloro-N-[2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]pyridine-2-carboxamide
CID 146322566
3-chloro-N-[[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]pyrrolidin-3-yl]methyl]pyridine-2-carboxamide
CID 134497168
[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]pyrrolidin-3-yl]carbamic acid
CID 134496884
6-ethoxy-4-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134435389
N-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2,6-difluorobenzamide
CID 171593161
4-[6-[(3aS,6aR)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 163209183
6-ethoxy-4-[6-[(3S,4S)-4-methyl-3-(methylamino)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134435641

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3R,4S)-1-[5-(3-cyano-6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[(3R,4S)-1-[5-(3-cyano-6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide (CID 134435678) is 2-chloro-N-[(3R,4S)-1-[5-(3-cyano-6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[(3R,4S)-1-[5-(3-cyano-6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[(3R,4S)-1-[5-(3-cyano-6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide is COc1cc(-c2ccc(N3CC[C@H](NC(=O)c4c(F)cccc4Cl)[C@H](O)C3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of 2-chloro-N-[(3R,4S)-1-[5-(3-cyano-6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide?
The InChIKey is KLPQBYAPZUWTJC-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H22ClFN6O3/c1-37-17-9-18(25-16(10-29)12-31-34(25)13-17)15-5-6-23(30-11-15)33-8-7-21(22(35)14-33)32-26(36)24-19(27)3-2-4-20(24)28/h2-6,9,11-13,21-22,35H,7-8,14H2,1H3,(H,32,36)/t21-,22+/m0/s1.
What are the key properties of 2-chloro-N-[(3R,4S)-1-[5-(3-cyano-6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide?
2-chloro-N-[(3R,4S)-1-[5-(3-cyano-6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide has a molecular weight of 520.95 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3R,4S)-1-[5-(3-cyano-6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide is sourced from PubChem (CID 134435678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).