5-chloro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide;hydrochloride

C21H22Cl2N4O3 — CID 129017479

IUPAC5-chloro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide;hydrochloride
SMILESCl.O=C(N[C@H]1COCC[C@@H]1O)c1cc(Cc2ccc(-n3cccn3)cc2)c(Cl)cn1
InChIInChI=1S/C21H21ClN4O3.ClH/c22-17-12-23-18(21(28)25-19-13-29-9-6-20(19)27)11-15(17)10-14-2-4-16(5-3-14)26-8-1-7-24-26;/h1-5,7-8,11-12,19-20,27H,6,9-10,13H2,(H,25,28);1H/t19-,20-;/m0./s1
InChIKeyOZGQCASTXWWUEC-FKLPMGAJSA-N
MW449.34 g/mol
LogP2.81
Rot. Bonds5

About 5-chloro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide;hydrochloride

5-chloro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide;hydrochloride (PubChem CID 129017479) has the molecular formula C21H22Cl2N4O3 and a molecular weight of 449.34 g/mol. Its IUPAC name is 5-chloro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-chloro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide;hydrochloride
PubChem CID129017479
Molecular FormulaC21H22Cl2N4O3
Molecular Weight449.34 g/mol
Exact Mass448.11
IUPAC Name5-chloro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide;hydrochloride
SMILESCl.O=C(N[C@H]1COCC[C@@H]1O)c1cc(Cc2ccc(-n3cccn3)cc2)c(Cl)cn1
InChIInChI=1S/C21H21ClN4O3.ClH/c22-17-12-23-18(21(28)25-19-13-29-9-6-20(19)27)11-15(17)10-14-2-4-16(5-3-14)26-8-1-7-24-26;/h1-5,7-8,11-12,19-20,27H,6,9-10,13H2,(H,25,28);1H/t19-,20-;/m0./s1
InChIKeyOZGQCASTXWWUEC-FKLPMGAJSA-N
XLogP2.81
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S,4S)-4-hydroxyoxan-3-yl]-5,6-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129017457
5-cyclopropyl-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129017486
5-(difluoromethyl)-N-[(1S,2S)-2-hydroxycyclopentyl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129017476
N-[(2S)-2-hydroxycyclopentyl]-5-methoxy-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129045248
N-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 150962121
2-fluoro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-3,4-dimethyl-5-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
CID 137404581
N-[3-(hydroxymethyl)cyclobutyl]-5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 118663267
5-chloro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-6-methyl-4-[(6-methyl-3-pyridinyl)methyl]pyridine-2-carboxamide
CID 129017569
N-(3,3-difluorocyclopentyl)-5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 118663229
4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclopentyl]-5-methylpyridine-2-carboxamide
CID 129017559
N-(2,2-difluorocyclohexyl)-5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 118663243
1-[5-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2-pyridinyl]ethanone
CID 139380585

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide;hydrochloride?
The IUPAC name of 5-chloro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide;hydrochloride (CID 129017479) is 5-chloro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-chloro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide;hydrochloride?
The canonical SMILES for 5-chloro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide;hydrochloride is Cl.O=C(N[C@H]1COCC[C@@H]1O)c1cc(Cc2ccc(-n3cccn3)cc2)c(Cl)cn1.
What is the InChIKey of 5-chloro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide;hydrochloride?
The InChIKey is OZGQCASTXWWUEC-FKLPMGAJSA-N. The full InChI is InChI=1S/C21H21ClN4O3.ClH/c22-17-12-23-18(21(28)25-19-13-29-9-6-20(19)27)11-15(17)10-14-2-4-16(5-3-14)26-8-1-7-24-26;/h1-5,7-8,11-12,19-20,27H,6,9-10,13H2,(H,25,28);1H/t19-,20-;/m0./s1.
What are the key properties of 5-chloro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide;hydrochloride?
5-chloro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide;hydrochloride has a molecular weight of 449.34 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 129017479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).