N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(3-cyano-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

C24H18ClF3N4O4 — CID 56599740

IUPACN-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(3-cyano-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESN#Cc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](O)[C@H](O)[C@@H](CCl)O3)ccc2F)c1F
InChIInChI=1S/C24H18ClF3N4O4/c25-8-19-23(34)17(33)7-18(36-19)12-5-6-30-10-16(12)32-24(35)15-4-3-14(27)22(31-15)20-13(26)2-1-11(9-29)21(20)28/h1-6,10,17-19,23,33-34H,7-8H2,(H,32,35)/t17-,18-,19-,23+/m1/s1
InChIKeyONFZUVREBYOYPA-ZQAYVECASA-N
MW518.88 g/mol
LogP3.48
Rot. Bonds5

About N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(3-cyano-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(3-cyano-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 56599740) has the molecular formula C24H18ClF3N4O4 and a molecular weight of 518.88 g/mol. Its IUPAC name is N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(3-cyano-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(3-cyano-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID56599740
Molecular FormulaC24H18ClF3N4O4
Molecular Weight518.88 g/mol
Exact Mass518.10
IUPAC NameN-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(3-cyano-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESN#Cc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](O)[C@H](O)[C@@H](CCl)O3)ccc2F)c1F
InChIInChI=1S/C24H18ClF3N4O4/c25-8-19-23(34)17(33)7-18(36-19)12-5-6-30-10-16(12)32-24(35)15-4-3-14(27)22(31-15)20-13(26)2-1-11(9-29)21(20)28/h1-6,10,17-19,23,33-34H,7-8H2,(H,32,35)/t17-,18-,19-,23+/m1/s1
InChIKeyONFZUVREBYOYPA-ZQAYVECASA-N
XLogP3.48
TPSA128.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.88
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(3-cyano-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(3-cyano-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 56599740) is N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(3-cyano-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(3-cyano-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(3-cyano-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is N#Cc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](O)[C@H](O)[C@@H](CCl)O3)ccc2F)c1F.
What is the InChIKey of N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(3-cyano-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is ONFZUVREBYOYPA-ZQAYVECASA-N. The full InChI is InChI=1S/C24H18ClF3N4O4/c25-8-19-23(34)17(33)7-18(36-19)12-5-6-30-10-16(12)32-24(35)15-4-3-14(27)22(31-15)20-13(26)2-1-11(9-29)21(20)28/h1-6,10,17-19,23,33-34H,7-8H2,(H,32,35)/t17-,18-,19-,23+/m1/s1.
What are the key properties of N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(3-cyano-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(3-cyano-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 518.88 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(3-cyano-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 56599740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).