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

C22H18ClF2N5O3 — CID 118044969

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESN#Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC[C@@H](O)C2)[nH]1
InChIInChI=1S/C22H18ClF2N5O3/c23-22(24,25)33-17-4-1-14(2-5-17)29-21(32)13-9-18(19-6-3-15(10-26)28-19)20(27-11-13)30-8-7-16(31)12-30/h1-6,9,11,16,28,31H,7-8,12H2,(H,29,32)/t16-/m1/s1
InChIKeyJTQKMBJRQNMMGH-MRXNPFEDSA-N
MW473.87 g/mol
LogP3.94
Rot. Bonds6

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

N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118044969) has the molecular formula C22H18ClF2N5O3 and a molecular weight of 473.87 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID118044969
Molecular FormulaC22H18ClF2N5O3
Molecular Weight473.87 g/mol
Exact Mass473.11
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESN#Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC[C@@H](O)C2)[nH]1
InChIInChI=1S/C22H18ClF2N5O3/c23-22(24,25)33-17-4-1-14(2-5-17)29-21(32)13-9-18(19-6-3-15(10-26)28-19)20(27-11-13)30-8-7-16(31)12-30/h1-6,9,11,16,28,31H,7-8,12H2,(H,29,32)/t16-/m1/s1
InChIKeyJTQKMBJRQNMMGH-MRXNPFEDSA-N
XLogP3.94
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.87
LogP ≤ 53.94
H-Bond Donors ≤ 53
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-cyano-1H-pyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (CID 118044969) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-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-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is N#Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC[C@@H](O)C2)[nH]1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is JTQKMBJRQNMMGH-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H18ClF2N5O3/c23-22(24,25)33-17-4-1-14(2-5-17)29-21(32)13-9-18(19-6-3-15(10-26)28-19)20(27-11-13)30-8-7-16(31)12-30/h1-6,9,11,16,28,31H,7-8,12H2,(H,29,32)/t16-/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 473.87 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 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-cyano-1H-pyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118044969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).