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

C25H21F3N4O4 — CID 56599741

IUPAC6-(3-cyano-2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
SMILESCC[C@H]1O[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)ccc(C#N)c3F)n2)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H21F3N4O4/c1-2-19-24(34)18(33)9-20(36-19)13-7-8-30-11-17(13)32-25(35)16-6-5-15(27)23(31-16)21-14(26)4-3-12(10-29)22(21)28/h3-8,11,18-20,24,33-34H,2,9H2,1H3,(H,32,35)/t18-,19-,20-,24+/m1/s1
InChIKeyTZYKWLFCHBXMBE-FIXDAVPBSA-N
MW498.46 g/mol
LogP3.65
Rot. Bonds5

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

6-(3-cyano-2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide (PubChem CID 56599741) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is 6-(3-cyano-2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound Name6-(3-cyano-2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
PubChem CID56599741
Molecular FormulaC25H21F3N4O4
Molecular Weight498.46 g/mol
Exact Mass498.15
IUPAC Name6-(3-cyano-2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
SMILESCC[C@H]1O[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)ccc(C#N)c3F)n2)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H21F3N4O4/c1-2-19-24(34)18(33)9-20(36-19)13-7-8-30-11-17(13)32-25(35)16-6-5-15(27)23(31-16)21-14(26)4-3-12(10-29)22(21)28/h3-8,11,18-20,24,33-34H,2,9H2,1H3,(H,32,35)/t18-,19-,20-,24+/m1/s1
InChIKeyTZYKWLFCHBXMBE-FIXDAVPBSA-N
XLogP3.65
TPSA128.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyano-2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of 6-(3-cyano-2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide (CID 56599741) is 6-(3-cyano-2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for 6-(3-cyano-2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for 6-(3-cyano-2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide is CC[C@H]1O[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)ccc(C#N)c3F)n2)C[C@@H](O)[C@@H]1O.
What is the InChIKey of 6-(3-cyano-2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is TZYKWLFCHBXMBE-FIXDAVPBSA-N. The full InChI is InChI=1S/C25H21F3N4O4/c1-2-19-24(34)18(33)9-20(36-19)13-7-8-30-11-17(13)32-25(35)16-6-5-15(27)23(31-16)21-14(26)4-3-12(10-29)22(21)28/h3-8,11,18-20,24,33-34H,2,9H2,1H3,(H,32,35)/t18-,19-,20-,24+/m1/s1.
What are the key properties of 6-(3-cyano-2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide?
6-(3-cyano-2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 498.46 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyano-2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 56599741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).