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

C23H19ClF4N4O3 — CID 118195211

IUPAC5-(6-chloro-5-fluoro-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(-c2cnc(Cl)c(F)c2)c1
InChIInChI=1S/C23H19ClF4N4O3/c24-20-19(25)8-14(9-29-20)18-7-15(10-30-21(18)32-6-5-13(11-32)12-33)22(34)31-16-1-3-17(4-2-16)35-23(26,27)28/h1-4,7-10,13,33H,5-6,11-12H2,(H,31,34)/t13-/m0/s1
InChIKeyMAXSMFFJPDUOMK-ZDUSSCGKSA-N
MW510.88 g/mol
LogP4.91
Rot. Bonds6

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

5-(6-chloro-5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118195211) has the molecular formula C23H19ClF4N4O3 and a molecular weight of 510.88 g/mol. Its IUPAC name is 5-(6-chloro-5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(6-chloro-5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118195211
Molecular FormulaC23H19ClF4N4O3
Molecular Weight510.88 g/mol
Exact Mass510.11
IUPAC Name5-(6-chloro-5-fluoro-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(-c2cnc(Cl)c(F)c2)c1
InChIInChI=1S/C23H19ClF4N4O3/c24-20-19(25)8-14(9-29-20)18-7-15(10-30-21(18)32-6-5-13(11-32)12-33)22(34)31-16-1-3-17(4-2-16)35-23(26,27)28/h1-4,7-10,13,33H,5-6,11-12H2,(H,31,34)/t13-/m0/s1
InChIKeyMAXSMFFJPDUOMK-ZDUSSCGKSA-N
XLogP4.91
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.88
LogP ≤ 54.91
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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Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-(6-chloro-5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118195211) is 5-(6-chloro-5-fluoro-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-5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(6-chloro-5-fluoro-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(-c2cnc(Cl)c(F)c2)c1.
What is the InChIKey of 5-(6-chloro-5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is MAXSMFFJPDUOMK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H19ClF4N4O3/c24-20-19(25)8-14(9-29-20)18-7-15(10-30-21(18)32-6-5-13(11-32)12-33)22(34)31-16-1-3-17(4-2-16)35-23(26,27)28/h1-4,7-10,13,33H,5-6,11-12H2,(H,31,34)/t13-/m0/s1.
What are the key properties of 5-(6-chloro-5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
5-(6-chloro-5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 510.88 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118195211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).