N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-3-pyridinyl)-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide

C23H18ClF2N5O4 — CID 118198898

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-3-pyridinyl)-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESN#Cc1cncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2C[C@@H](O)[C@@H](O)C2)c1
InChIInChI=1S/C23H18ClF2N5O4/c24-23(25,26)35-17-3-1-16(2-4-17)30-22(34)15-6-18(14-5-13(7-27)8-28-9-14)21(29-10-15)31-11-19(32)20(33)12-31/h1-6,8-10,19-20,32-33H,11-12H2,(H,30,34)/t19-,20+
InChIKeyOQEWTWZOBPIGHC-BGYRXZFFSA-N
MW501.88 g/mol
LogP2.98
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-3-pyridinyl)-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-3-pyridinyl)-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118198898) has the molecular formula C23H18ClF2N5O4 and a molecular weight of 501.88 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-3-pyridinyl)-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-3-pyridinyl)-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID118198898
Molecular FormulaC23H18ClF2N5O4
Molecular Weight501.88 g/mol
Exact Mass501.10
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-3-pyridinyl)-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESN#Cc1cncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2C[C@@H](O)[C@@H](O)C2)c1
InChIInChI=1S/C23H18ClF2N5O4/c24-23(25,26)35-17-3-1-16(2-4-17)30-22(34)15-6-18(14-5-13(7-27)8-28-9-14)21(29-10-15)31-11-19(32)20(33)12-31/h1-6,8-10,19-20,32-33H,11-12H2,(H,30,34)/t19-,20+
InChIKeyOQEWTWZOBPIGHC-BGYRXZFFSA-N
XLogP2.98
TPSA131.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.88
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-3-pyridinyl)-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-3-pyridinyl)-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide (CID 118198898) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-3-pyridinyl)-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-3-pyridinyl)-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-3-pyridinyl)-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide is N#Cc1cncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2C[C@@H](O)[C@@H](O)C2)c1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-3-pyridinyl)-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is OQEWTWZOBPIGHC-BGYRXZFFSA-N. The full InChI is InChI=1S/C23H18ClF2N5O4/c24-23(25,26)35-17-3-1-16(2-4-17)30-22(34)15-6-18(14-5-13(7-27)8-28-9-14)21(29-10-15)31-11-19(32)20(33)12-31/h1-6,8-10,19-20,32-33H,11-12H2,(H,30,34)/t19-,20+.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-3-pyridinyl)-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-3-pyridinyl)-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 501.88 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-3-pyridinyl)-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118198898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).