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

C26H26F3N5O2 — CID 72547966

IUPACN-[4-[(1R,3R,4R,5S)-4-acetamido-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESCC(=O)N[C@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C
InChIInChI=1S/C26H26F3N5O2/c1-13-10-15(11-20(30)24(13)32-14(2)35)16-8-9-31-12-22(16)34-26(36)21-7-6-19(29)25(33-21)23-17(27)4-3-5-18(23)28/h3-9,12-13,15,20,24H,10-11,30H2,1-2H3,(H,32,35)(H,34,36)/t13-,15+,20+,24+/m0/s1
InChIKeyHXUHHDBYIBYXPB-ASRFMACQSA-N
MW497.52 g/mol
LogP4.16
Rot. Bonds5

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

N-[4-[(1R,3R,4R,5S)-4-acetamido-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 72547966) has the molecular formula C26H26F3N5O2 and a molecular weight of 497.52 g/mol. Its IUPAC name is N-[4-[(1R,3R,4R,5S)-4-acetamido-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,4R,5S)-4-acetamido-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID72547966
Molecular FormulaC26H26F3N5O2
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC NameN-[4-[(1R,3R,4R,5S)-4-acetamido-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESCC(=O)N[C@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C
InChIInChI=1S/C26H26F3N5O2/c1-13-10-15(11-20(30)24(13)32-14(2)35)16-8-9-31-12-22(16)34-26(36)21-7-6-19(29)25(33-21)23-17(27)4-3-5-18(23)28/h3-9,12-13,15,20,24H,10-11,30H2,1-2H3,(H,32,35)(H,34,36)/t13-,15+,20+,24+/m0/s1
InChIKeyHXUHHDBYIBYXPB-ASRFMACQSA-N
XLogP4.16
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-[(1R,3R,4R,5S)-4-acetamido-3-amino-5-methylcyclohexyl]-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 N-[4-[(1R,3R,4R,5S)-4-acetamido-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,4R,5S)-4-acetamido-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 72547966) is N-[4-[(1R,3R,4R,5S)-4-acetamido-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,4R,5S)-4-acetamido-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,4R,5S)-4-acetamido-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is CC(=O)N[C@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C.
What is the InChIKey of N-[4-[(1R,3R,4R,5S)-4-acetamido-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is HXUHHDBYIBYXPB-ASRFMACQSA-N. The full InChI is InChI=1S/C26H26F3N5O2/c1-13-10-15(11-20(30)24(13)32-14(2)35)16-8-9-31-12-22(16)34-26(36)21-7-6-19(29)25(33-21)23-17(27)4-3-5-18(23)28/h3-9,12-13,15,20,24H,10-11,30H2,1-2H3,(H,32,35)(H,34,36)/t13-,15+,20+,24+/m0/s1.
What are the key properties of N-[4-[(1R,3R,4R,5S)-4-acetamido-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3R,4R,5S)-4-acetamido-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 497.52 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,4R,5S)-4-acetamido-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 72547966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).