N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

C23H21F3N4O — CID 59226389

IUPACN-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESN[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1
InChIInChI=1S/C23H21F3N4O/c24-16-5-2-6-17(25)21(16)22-18(26)7-8-19(29-22)23(31)30-20-12-28-10-9-15(20)13-3-1-4-14(27)11-13/h2,5-10,12-14H,1,3-4,11,27H2,(H,30,31)/t13-,14+/m1/s1
InChIKeyKMEWOQDIZJORND-KGLIPLIRSA-N
MW426.44 g/mol
LogP4.80
Rot. Bonds4

About N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 59226389) has the molecular formula C23H21F3N4O and a molecular weight of 426.44 g/mol. Its IUPAC name is N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID59226389
Molecular FormulaC23H21F3N4O
Molecular Weight426.44 g/mol
Exact Mass426.17
IUPAC NameN-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESN[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1
InChIInChI=1S/C23H21F3N4O/c24-16-5-2-6-17(25)21(16)22-18(26)7-8-19(29-22)23(31)30-20-12-28-10-9-15(20)13-3-1-4-14(27)11-13/h2,5-10,12-14H,1,3-4,11,27H2,(H,30,31)/t13-,14+/m1/s1
InChIKeyKMEWOQDIZJORND-KGLIPLIRSA-N
XLogP4.80
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 59226389) is N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1.
What is the InChIKey of N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is KMEWOQDIZJORND-KGLIPLIRSA-N. The full InChI is InChI=1S/C23H21F3N4O/c24-16-5-2-6-17(25)21(16)22-18(26)7-8-19(29-22)23(31)30-20-12-28-10-9-15(20)13-3-1-4-14(27)11-13/h2,5-10,12-14H,1,3-4,11,27H2,(H,30,31)/t13-,14+/m1/s1.
What are the key properties of N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 426.44 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 59226389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).