2-chloro-N-[3-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-4-fluoro-5-pyridin-2-ylbenzamide

C26H21ClFN5O4 — CID 126962830

IUPAC2-chloro-N-[3-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-4-fluoro-5-pyridin-2-ylbenzamide
SMILESO=C(Nc1cc(C(=O)N2C[C@@H](O)[C@@H](O)C2)nn1-c1ccccc1)c1cc(-c2ccccn2)c(F)cc1Cl
InChIInChI=1S/C26H21ClFN5O4/c27-18-11-19(28)17(20-8-4-5-9-29-20)10-16(18)25(36)30-24-12-21(26(37)32-13-22(34)23(35)14-32)31-33(24)15-6-2-1-3-7-15/h1-12,22-23,34-35H,13-14H2,(H,30,36)/t22-,23+
InChIKeyJZMNKZFIRBQOIY-ZRZAMGCNSA-N
MW521.94 g/mol
LogP3.16
Rot. Bonds5

About 2-chloro-N-[3-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-4-fluoro-5-pyridin-2-ylbenzamide

2-chloro-N-[3-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-4-fluoro-5-pyridin-2-ylbenzamide (PubChem CID 126962830) has the molecular formula C26H21ClFN5O4 and a molecular weight of 521.94 g/mol. Its IUPAC name is 2-chloro-N-[3-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-4-fluoro-5-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-4-fluoro-5-pyridin-2-ylbenzamide
PubChem CID126962830
Molecular FormulaC26H21ClFN5O4
Molecular Weight521.94 g/mol
Exact Mass521.13
IUPAC Name2-chloro-N-[3-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-4-fluoro-5-pyridin-2-ylbenzamide
SMILESO=C(Nc1cc(C(=O)N2C[C@@H](O)[C@@H](O)C2)nn1-c1ccccc1)c1cc(-c2ccccn2)c(F)cc1Cl
InChIInChI=1S/C26H21ClFN5O4/c27-18-11-19(28)17(20-8-4-5-9-29-20)10-16(18)25(36)30-24-12-21(26(37)32-13-22(34)23(35)14-32)31-33(24)15-6-2-1-3-7-15/h1-12,22-23,34-35H,13-14H2,(H,30,36)/t22-,23+
InChIKeyJZMNKZFIRBQOIY-ZRZAMGCNSA-N
XLogP3.16
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.94
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-4-fluoro-N-[3-(3-hydroxypyrrolidine-1-carbonyl)-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide
CID 126962818
2-chloro-N-[3-(3-cyano-3-methylazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]-4-fluoro-5-pyridin-2-ylbenzamide
CID 126962821
2-chloro-4-fluoro-N-[3-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide
CID 126962866
N-[3-[3-[acetyl(methyl)amino]pyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2-chloro-4-fluoro-5-pyridin-2-ylbenzamide
CID 126963139
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(3-hydroxycyclobutyl)-1-phenylpyrazole-3-carboxamide
CID 126962740
N-(1-acetylpiperidin-4-yl)-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
CID 126963131
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-phenylpyrazole-3-carboxamide
CID 126962842
2-chloro-4-fluoro-N-[3-[(3R)-3-(hydroxymethyl)morpholine-4-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide
CID 126962846
ethyl 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxylate
CID 118497085
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(4-hydroxy-4-methylcyclohexyl)-1-phenylpyrazole-3-carboxamide
CID 126962763
2-chloro-N-(3-cyano-1-phenylpyrazol-5-yl)-4-fluoro-5-pyridin-2-ylbenzamide
CID 118497180
N-[(2S)-1-aminopropan-2-yl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
CID 126963152

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-4-fluoro-5-pyridin-2-ylbenzamide?
The IUPAC name of 2-chloro-N-[3-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-4-fluoro-5-pyridin-2-ylbenzamide (CID 126962830) is 2-chloro-N-[3-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-4-fluoro-5-pyridin-2-ylbenzamide.
What is the SMILES notation for 2-chloro-N-[3-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-4-fluoro-5-pyridin-2-ylbenzamide?
The canonical SMILES for 2-chloro-N-[3-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-4-fluoro-5-pyridin-2-ylbenzamide is O=C(Nc1cc(C(=O)N2C[C@@H](O)[C@@H](O)C2)nn1-c1ccccc1)c1cc(-c2ccccn2)c(F)cc1Cl.
What is the InChIKey of 2-chloro-N-[3-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-4-fluoro-5-pyridin-2-ylbenzamide?
The InChIKey is JZMNKZFIRBQOIY-ZRZAMGCNSA-N. The full InChI is InChI=1S/C26H21ClFN5O4/c27-18-11-19(28)17(20-8-4-5-9-29-20)10-16(18)25(36)30-24-12-21(26(37)32-13-22(34)23(35)14-32)31-33(24)15-6-2-1-3-7-15/h1-12,22-23,34-35H,13-14H2,(H,30,36)/t22-,23+.
What are the key properties of 2-chloro-N-[3-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-4-fluoro-5-pyridin-2-ylbenzamide?
2-chloro-N-[3-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-4-fluoro-5-pyridin-2-ylbenzamide has a molecular weight of 521.94 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-4-fluoro-5-pyridin-2-ylbenzamide is sourced from PubChem (CID 126962830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).