N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide

C22H18ClF3N4O2S — CID 118195271

IUPACN-[4-[chloro(difluoro)methyl]sulfanylphenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(SC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncc(F)c2)c1
InChIInChI=1S/C22H18ClF3N4O2S/c23-22(25,26)33-18-3-1-16(2-4-18)29-21(32)14-8-19(13-7-15(24)11-27-9-13)20(28-10-14)30-6-5-17(31)12-30/h1-4,7-11,17,31H,5-6,12H2,(H,29,32)/t17-/m1/s1
InChIKeyXDWCEJMZRFFPOS-QGZVFWFLSA-N
MW494.93 g/mol
LogP4.99
Rot. Bonds6

About N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide

N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118195271) has the molecular formula C22H18ClF3N4O2S and a molecular weight of 494.93 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methyl]sulfanylphenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID118195271
Molecular FormulaC22H18ClF3N4O2S
Molecular Weight494.93 g/mol
Exact Mass494.08
IUPAC NameN-[4-[chloro(difluoro)methyl]sulfanylphenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(SC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncc(F)c2)c1
InChIInChI=1S/C22H18ClF3N4O2S/c23-22(25,26)33-18-3-1-16(2-4-18)29-21(32)14-8-19(13-7-15(24)11-27-9-13)20(28-10-14)30-6-5-17(31)12-30/h1-4,7-11,17,31H,5-6,12H2,(H,29,32)/t17-/m1/s1
InChIKeyXDWCEJMZRFFPOS-QGZVFWFLSA-N
XLogP4.99
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 54.99
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)methyl]sulfanylphenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (CID 118195271) is N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is O=C(Nc1ccc(SC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncc(F)c2)c1.
What is the InChIKey of N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is XDWCEJMZRFFPOS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H18ClF3N4O2S/c23-22(25,26)33-18-3-1-16(2-4-18)29-21(32)14-8-19(13-7-15(24)11-27-9-13)20(28-10-14)30-6-5-17(31)12-30/h1-4,7-11,17,31H,5-6,12H2,(H,29,32)/t17-/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 494.93 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118195271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).