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

C25H25F3N4OS — CID 72547733

IUPACN-[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESCS[C@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C
InChIInChI=1S/C25H25F3N4OS/c1-13-10-14(11-19(29)24(13)34-2)15-8-9-30-12-21(15)32-25(33)20-7-6-18(28)23(31-20)22-16(26)4-3-5-17(22)27/h3-9,12-14,19,24H,10-11,29H2,1-2H3,(H,32,33)/t13-,14+,19+,24+/m0/s1
InChIKeyMRSQWVHHJSPXOI-BGJGWITESA-N
MW486.56 g/mol
LogP5.39
Rot. Bonds5

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

N-[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 72547733) has the molecular formula C25H25F3N4OS and a molecular weight of 486.56 g/mol. Its IUPAC name is N-[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID72547733
Molecular FormulaC25H25F3N4OS
Molecular Weight486.56 g/mol
Exact Mass486.17
IUPAC NameN-[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESCS[C@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C
InChIInChI=1S/C25H25F3N4OS/c1-13-10-14(11-19(29)24(13)34-2)15-8-9-30-12-21(15)32-25(33)20-7-6-18(28)23(31-20)22-16(26)4-3-5-17(22)27/h3-9,12-14,19,24H,10-11,29H2,1-2H3,(H,32,33)/t13-,14+,19+,24+/m0/s1
InChIKeyMRSQWVHHJSPXOI-BGJGWITESA-N
XLogP5.39
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfanylcyclohexyl]-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)-3-amino-5-methyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 72547733) is N-[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is CS[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)-3-amino-5-methyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is MRSQWVHHJSPXOI-BGJGWITESA-N. The full InChI is InChI=1S/C25H25F3N4OS/c1-13-10-14(11-19(29)24(13)34-2)15-8-9-30-12-21(15)32-25(33)20-7-6-18(28)23(31-20)22-16(26)4-3-5-17(22)27/h3-9,12-14,19,24H,10-11,29H2,1-2H3,(H,32,33)/t13-,14+,19+,24+/m0/s1.
What are the key properties of N-[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 486.56 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 72547733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).