5-(6-chloro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C23H20ClF3N4O3 — CID 118195314

IUPAC5-(6-chloro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@H](CO)C2)c(-c2ccc(Cl)nc2)c1
InChIInChI=1S/C23H20ClF3N4O3/c24-20-6-1-15(10-28-20)19-9-16(11-29-21(19)31-8-7-14(12-31)13-32)22(33)30-17-2-4-18(5-3-17)34-23(25,26)27/h1-6,9-11,14,32H,7-8,12-13H2,(H,30,33)/t14-/m0/s1
InChIKeyOXRSVYBKAAGNNT-AWEZNQCLSA-N
MW492.89 g/mol
LogP4.77
Rot. Bonds6

About 5-(6-chloro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

5-(6-chloro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118195314) has the molecular formula C23H20ClF3N4O3 and a molecular weight of 492.89 g/mol. Its IUPAC name is 5-(6-chloro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(6-chloro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118195314
Molecular FormulaC23H20ClF3N4O3
Molecular Weight492.89 g/mol
Exact Mass492.12
IUPAC Name5-(6-chloro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@H](CO)C2)c(-c2ccc(Cl)nc2)c1
InChIInChI=1S/C23H20ClF3N4O3/c24-20-6-1-15(10-28-20)19-9-16(11-29-21(19)31-8-7-14(12-31)13-32)22(33)30-17-2-4-18(5-3-17)34-23(25,26)27/h1-6,9-11,14,32H,7-8,12-13H2,(H,30,33)/t14-/m0/s1
InChIKeyOXRSVYBKAAGNNT-AWEZNQCLSA-N
XLogP4.77
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.89
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Betrixaban
CID 10275777
6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{N}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide
CID 89907349
N-(2-(5-chloropyridin-2-ylcarbamoyl)-4-methoxyphenyl)-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10298858
1-(1-(6-Chloronicotinoyl)piperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 49780165
(R)-N-(4-(Chlorodifluoromethoxy)phenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-(pyrimidin-5-yl)nicotinamide
CID 89908140
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 118195093
2-(4-(2-aminopyridin-4-yloxy)-3-fluorophenylamino)-N-(4-chlorophenyl)nicotinamide
CID 16223108
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-(trifluoromethoxy)benzamide
CID 44565789
8-[4-[(2-Amino-3-chloro-4-pyridinyl)oxy]-3-fluoroanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one
CID 71510447
8-[4-[(2-Amino-3-chloro-4-pyridinyl)oxy]-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one
CID 89434293
(S)-6-(3-Hydroxypyrrolidin-1-yl)-5-(pyrimidin-5-yl)-N-(4-(trifluoromethoxy)phenyl)nicotinamide
CID 118195200
6-((3-Hydroxypropyl)amino)-5-(pyrimidin-5-yl)-N-(4-(trifluoromethoxy)phenyl)nicotinamide
CID 118195331

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-(6-chloro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118195314) is 5-(6-chloro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(6-chloro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(6-chloro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@H](CO)C2)c(-c2ccc(Cl)nc2)c1.
What is the InChIKey of 5-(6-chloro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is OXRSVYBKAAGNNT-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20ClF3N4O3/c24-20-6-1-15(10-28-20)19-9-16(11-29-21(19)31-8-7-14(12-31)13-32)22(33)30-17-2-4-18(5-3-17)34-23(25,26)27/h1-6,9-11,14,32H,7-8,12-13H2,(H,30,33)/t14-/m0/s1.
What are the key properties of 5-(6-chloro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
5-(6-chloro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 492.89 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118195314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).