5-cyano-N-[4-[(2R,5S,6R)-6-(cyanomethyl)-5-hydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide

C25H19F2N5O3 — CID 56600338

IUPAC5-cyano-N-[4-[(2R,5S,6R)-6-(cyanomethyl)-5-hydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
SMILESN#CC[C@H]1O[C@@H](c2ccncc2NC(=O)c2ccc(C#N)c(-c3c(F)cccc3F)n2)CC[C@@H]1O
InChIInChI=1S/C25H19F2N5O3/c26-16-2-1-3-17(27)23(16)24-14(12-29)4-5-18(31-24)25(34)32-19-13-30-11-9-15(19)21-7-6-20(33)22(35-21)8-10-28/h1-5,9,11,13,20-22,33H,6-8H2,(H,32,34)/t20-,21+,22+/m0/s1
InChIKeyMRPYPHHGUGOGSY-BHDDXSALSA-N
MW475.46 g/mol
LogP4.04
Rot. Bonds5

About 5-cyano-N-[4-[(2R,5S,6R)-6-(cyanomethyl)-5-hydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide

5-cyano-N-[4-[(2R,5S,6R)-6-(cyanomethyl)-5-hydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide (PubChem CID 56600338) has the molecular formula C25H19F2N5O3 and a molecular weight of 475.46 g/mol. Its IUPAC name is 5-cyano-N-[4-[(2R,5S,6R)-6-(cyanomethyl)-5-hydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[4-[(2R,5S,6R)-6-(cyanomethyl)-5-hydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
PubChem CID56600338
Molecular FormulaC25H19F2N5O3
Molecular Weight475.46 g/mol
Exact Mass475.15
IUPAC Name5-cyano-N-[4-[(2R,5S,6R)-6-(cyanomethyl)-5-hydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
SMILESN#CC[C@H]1O[C@@H](c2ccncc2NC(=O)c2ccc(C#N)c(-c3c(F)cccc3F)n2)CC[C@@H]1O
InChIInChI=1S/C25H19F2N5O3/c26-16-2-1-3-17(27)23(16)24-14(12-29)4-5-18(31-24)25(34)32-19-13-30-11-9-15(19)21-7-6-20(33)22(35-21)8-10-28/h1-5,9,11,13,20-22,33H,6-8H2,(H,32,34)/t20-,21+,22+/m0/s1
InChIKeyMRPYPHHGUGOGSY-BHDDXSALSA-N
XLogP4.04
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[4-[(2R,5S,6R)-6-(cyanomethyl)-5-hydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide?
The IUPAC name of 5-cyano-N-[4-[(2R,5S,6R)-6-(cyanomethyl)-5-hydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide (CID 56600338) is 5-cyano-N-[4-[(2R,5S,6R)-6-(cyanomethyl)-5-hydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[4-[(2R,5S,6R)-6-(cyanomethyl)-5-hydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide?
The canonical SMILES for 5-cyano-N-[4-[(2R,5S,6R)-6-(cyanomethyl)-5-hydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide is N#CC[C@H]1O[C@@H](c2ccncc2NC(=O)c2ccc(C#N)c(-c3c(F)cccc3F)n2)CC[C@@H]1O.
What is the InChIKey of 5-cyano-N-[4-[(2R,5S,6R)-6-(cyanomethyl)-5-hydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide?
The InChIKey is MRPYPHHGUGOGSY-BHDDXSALSA-N. The full InChI is InChI=1S/C25H19F2N5O3/c26-16-2-1-3-17(27)23(16)24-14(12-29)4-5-18(31-24)25(34)32-19-13-30-11-9-15(19)21-7-6-20(33)22(35-21)8-10-28/h1-5,9,11,13,20-22,33H,6-8H2,(H,32,34)/t20-,21+,22+/m0/s1.
What are the key properties of 5-cyano-N-[4-[(2R,5S,6R)-6-(cyanomethyl)-5-hydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide?
5-cyano-N-[4-[(2R,5S,6R)-6-(cyanomethyl)-5-hydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide has a molecular weight of 475.46 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[4-[(2R,5S,6R)-6-(cyanomethyl)-5-hydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide is sourced from PubChem (CID 56600338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).