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

C22H18ClF2N5O2 — CID 123610230

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-pyrrolidin-1-ylpyridine-3-carboxamide
SMILESN#Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CCCC2)[nH]1
InChIInChI=1S/C22H18ClF2N5O2/c23-22(24,25)32-17-6-3-15(4-7-17)29-21(31)14-11-18(19-8-5-16(12-26)28-19)20(27-13-14)30-9-1-2-10-30/h3-8,11,13,28H,1-2,9-10H2,(H,29,31)
InChIKeyRBDKVZKNAVZRHH-UHFFFAOYSA-N
MW457.87 g/mol
LogP4.97
Rot. Bonds6

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

N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-pyrrolidin-1-ylpyridine-3-carboxamide (PubChem CID 123610230) has the molecular formula C22H18ClF2N5O2 and a molecular weight of 457.87 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-pyrrolidin-1-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-pyrrolidin-1-ylpyridine-3-carboxamide
PubChem CID123610230
Molecular FormulaC22H18ClF2N5O2
Molecular Weight457.87 g/mol
Exact Mass457.11
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-pyrrolidin-1-ylpyridine-3-carboxamide
SMILESN#Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CCCC2)[nH]1
InChIInChI=1S/C22H18ClF2N5O2/c23-22(24,25)32-17-6-3-15(4-7-17)29-21(31)14-11-18(19-8-5-16(12-26)28-19)20(27-13-14)30-9-1-2-10-30/h3-8,11,13,28H,1-2,9-10H2,(H,29,31)
InChIKeyRBDKVZKNAVZRHH-UHFFFAOYSA-N
XLogP4.97
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrrolidin-1-yl-5-(1,2,4-triazin-6-yl)pyridine-3-carboxamide
CID 149027834
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-3-carboxamide
CID 118044927
N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-fluoropyrrolidin-1-yl)-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 123812201
5-(2,6-difluoro-4-pyridinyl)-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 123948489
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;hydrochloride
CID 133082086
5-(5-methyl-1H-imidazol-2-yl)-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 123565795
N-[4-[chloro(difluoro)methoxy]phenyl]-5-cyano-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 135258178
N-[4-(1-cyano-1-fluoroethoxy)phenyl]-5-pyrazin-2-yl-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 170280273
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 118919276
5-(4-fluoro-1H-pyrazol-5-yl)-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 123827734
6-[(3R)-3-aminopiperidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 118198920
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide
CID 118198901

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-pyrrolidin-1-ylpyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-pyrrolidin-1-ylpyridine-3-carboxamide (CID 123610230) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-pyrrolidin-1-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-pyrrolidin-1-ylpyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-pyrrolidin-1-ylpyridine-3-carboxamide is N#Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CCCC2)[nH]1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-pyrrolidin-1-ylpyridine-3-carboxamide?
The InChIKey is RBDKVZKNAVZRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N5O2/c23-22(24,25)32-17-6-3-15(4-7-17)29-21(31)14-11-18(19-8-5-16(12-26)28-19)20(27-13-14)30-9-1-2-10-30/h3-8,11,13,28H,1-2,9-10H2,(H,29,31).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-pyrrolidin-1-ylpyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-pyrrolidin-1-ylpyridine-3-carboxamide has a molecular weight of 457.87 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-pyrrolidin-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 123610230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).