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

C23H18F3N5O4 — CID 56599743

IUPAC3-amino-N-[4-[(2R,4R,5S,6R)-6-cyano-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESN#C[C@H]1O[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H18F3N5O4/c24-11-2-1-3-12(25)19(11)20-13(26)6-14(28)21(31-20)23(34)30-15-9-29-5-4-10(15)17-7-16(32)22(33)18(8-27)35-17/h1-6,9,16-18,22,32-33H,7,28H2,(H,30,34)/t16-,17-,18-,22+/m1/s1
InChIKeyINIOGZKMXWSTOC-IDVKNYFZSA-N
MW485.42 g/mol
LogP2.47
Rot. Bonds4

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

3-amino-N-[4-[(2R,4R,5S,6R)-6-cyano-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 56599743) has the molecular formula C23H18F3N5O4 and a molecular weight of 485.42 g/mol. Its IUPAC name is 3-amino-N-[4-[(2R,4R,5S,6R)-6-cyano-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[(2R,4R,5S,6R)-6-cyano-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID56599743
Molecular FormulaC23H18F3N5O4
Molecular Weight485.42 g/mol
Exact Mass485.13
IUPAC Name3-amino-N-[4-[(2R,4R,5S,6R)-6-cyano-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESN#C[C@H]1O[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H18F3N5O4/c24-11-2-1-3-12(25)19(11)20-13(26)6-14(28)21(31-20)23(34)30-15-9-29-5-4-10(15)17-7-16(32)22(33)18(8-27)35-17/h1-6,9,16-18,22,32-33H,7,28H2,(H,30,34)/t16-,17-,18-,22+/m1/s1
InChIKeyINIOGZKMXWSTOC-IDVKNYFZSA-N
XLogP2.47
TPSA154.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.42
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(2R,4R,5S,6R)-6-cyano-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[(2R,4R,5S,6R)-6-cyano-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 56599743) is 3-amino-N-[4-[(2R,4R,5S,6R)-6-cyano-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[(2R,4R,5S,6R)-6-cyano-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[(2R,4R,5S,6R)-6-cyano-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is N#C[C@H]1O[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C[C@@H](O)[C@@H]1O.
What is the InChIKey of 3-amino-N-[4-[(2R,4R,5S,6R)-6-cyano-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is INIOGZKMXWSTOC-IDVKNYFZSA-N. The full InChI is InChI=1S/C23H18F3N5O4/c24-11-2-1-3-12(25)19(11)20-13(26)6-14(28)21(31-20)23(34)30-15-9-29-5-4-10(15)17-7-16(32)22(33)18(8-27)35-17/h1-6,9,16-18,22,32-33H,7,28H2,(H,30,34)/t16-,17-,18-,22+/m1/s1.
What are the key properties of 3-amino-N-[4-[(2R,4R,5S,6R)-6-cyano-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
3-amino-N-[4-[(2R,4R,5S,6R)-6-cyano-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 485.42 g/mol, XLogP of 2.47, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[(2R,4R,5S,6R)-6-cyano-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 56599743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).