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

C23H20ClF3N4O3 — CID 118195247

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@H](CO)C2)c(-c2cncc(F)c2)c1
InChIInChI=1S/C23H20ClF3N4O3/c24-23(26,27)34-19-3-1-18(2-4-19)30-22(33)16-8-20(15-7-17(25)11-28-9-15)21(29-10-16)31-6-5-14(12-31)13-32/h1-4,7-11,14,32H,5-6,12-13H2,(H,30,33)/t14-/m0/s1
InChIKeyAVLYFSLFKAKGMU-AWEZNQCLSA-N
MW492.89 g/mol
LogP4.52
Rot. Bonds7

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

N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118195247) has the molecular formula C23H20ClF3N4O3 and a molecular weight of 492.89 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID118195247
Molecular FormulaC23H20ClF3N4O3
Molecular Weight492.89 g/mol
Exact Mass492.12
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@H](CO)C2)c(-c2cncc(F)c2)c1
InChIInChI=1S/C23H20ClF3N4O3/c24-23(26,27)34-19-3-1-18(2-4-19)30-22(33)16-8-20(15-7-17(25)11-28-9-15)21(29-10-16)31-6-5-14(12-31)13-32/h1-4,7-11,14,32H,5-6,12-13H2,(H,30,33)/t14-/m0/s1
InChIKeyAVLYFSLFKAKGMU-AWEZNQCLSA-N
XLogP4.52
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.89
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide (CID 118195247) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@H](CO)C2)c(-c2cncc(F)c2)c1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is AVLYFSLFKAKGMU-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20ClF3N4O3/c24-23(26,27)34-19-3-1-18(2-4-19)30-22(33)16-8-20(15-7-17(25)11-28-9-15)21(29-10-16)31-6-5-14(12-31)13-32/h1-4,7-11,14,32H,5-6,12-13H2,(H,30,33)/t14-/m0/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 492.89 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118195247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).