N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carboxamide

C22H18ClF2N5O4 — CID 123864142

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carboxamide
SMILESN#Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC(O)C(O)C2)[nH]1
InChIInChI=1S/C22H18ClF2N5O4/c23-22(24,25)34-15-4-1-13(2-5-15)29-21(33)12-7-16(17-6-3-14(8-26)28-17)20(27-9-12)30-10-18(31)19(32)11-30/h1-7,9,18-19,28,31-32H,10-11H2,(H,29,33)
InChIKeySWDHFHOGDUBMEQ-UHFFFAOYSA-N
MW489.87 g/mol
LogP2.91
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 123864142) has the molecular formula C22H18ClF2N5O4 and a molecular weight of 489.87 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID123864142
Molecular FormulaC22H18ClF2N5O4
Molecular Weight489.87 g/mol
Exact Mass489.10
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carboxamide
SMILESN#Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC(O)C(O)C2)[nH]1
InChIInChI=1S/C22H18ClF2N5O4/c23-22(24,25)34-15-4-1-13(2-5-15)29-21(33)12-7-16(17-6-3-14(8-26)28-17)20(27-9-12)30-10-18(31)19(32)11-30/h1-7,9,18-19,28,31-32H,10-11H2,(H,29,33)
InChIKeySWDHFHOGDUBMEQ-UHFFFAOYSA-N
XLogP2.91
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.87
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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(R)-N-(4-(Chlorodifluoromethoxy)phenyl)-5-(4-fluoro-1H-pyrazol-5-yl)-6-(3-hydroxypyrrolidin-1-yl)nicotinamide
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(R)-N-(4-(Chlorodifluoromethoxy)phenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-(pyrimidin-5-yl)nicotinamide
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N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 118195093
(R)-6-(3-Hydroxypyrrolidin-1-yl)-5-(1H-pyrazol-3-yl)-N-(4-(trifluoromethoxy)phenyl)nicotinamide
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(R)-6-(3-Hydroxy-3-methylpyrrolidin-1-yl)-5-(1H-pyrazol-5-yl)-N-(4-(trifluoromethoxy)phenyl)nicotinamide
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(S)-6-(3-Hydroxypyrrolidin-1-yl)-5-(pyrimidin-5-yl)-N-(4-(trifluoromethoxy)phenyl)nicotinamide
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N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyanopyridin-3-yl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carboxamide (CID 123864142) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carboxamide is N#Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC(O)C(O)C2)[nH]1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is SWDHFHOGDUBMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N5O4/c23-22(24,25)34-15-4-1-13(2-5-15)29-21(33)12-7-16(17-6-3-14(8-26)28-17)20(27-9-12)30-10-18(31)19(32)11-30/h1-7,9,18-19,28,31-32H,10-11H2,(H,29,33).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 489.87 g/mol, XLogP of 2.91, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 123864142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).