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

C25H25F3N4O3 — CID 59226441

IUPACN-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxamide
SMILESCOc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@H](O)[C@@H](C)C3)ccc2F)c1F
InChIInChI=1S/C25H25F3N4O3/c1-12-9-13(10-17(29)24(12)33)14-7-8-30-11-19(14)32-25(34)18-5-3-16(27)23(31-18)21-15(26)4-6-20(35-2)22(21)28/h3-8,11-13,17,24,33H,9-10,29H2,1-2H3,(H,32,34)/t12-,13+,17+,24+/m0/s1
InChIKeyBRURCCZOEKNNPP-KRLRPUKKSA-N
MW486.49 g/mol
LogP4.02
Rot. Bonds5

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

N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 59226441) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxamide
PubChem CID59226441
Molecular FormulaC25H25F3N4O3
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC NameN-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxamide
SMILESCOc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@H](O)[C@@H](C)C3)ccc2F)c1F
InChIInChI=1S/C25H25F3N4O3/c1-12-9-13(10-17(29)24(12)33)14-7-8-30-11-19(14)32-25(34)18-5-3-16(27)23(31-18)21-15(26)4-6-20(35-2)22(21)28/h3-8,11-13,17,24,33H,9-10,29H2,1-2H3,(H,32,34)/t12-,13+,17+,24+/m0/s1
InChIKeyBRURCCZOEKNNPP-KRLRPUKKSA-N
XLogP4.02
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methoxyphenyl)-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-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxamide (CID 59226441) is N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxamide is COc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@H](O)[C@@H](C)C3)ccc2F)c1F.
What is the InChIKey of N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is BRURCCZOEKNNPP-KRLRPUKKSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c1-12-9-13(10-17(29)24(12)33)14-7-8-30-11-19(14)32-25(34)18-5-3-16(27)23(31-18)21-15(26)4-6-20(35-2)22(21)28/h3-8,11-13,17,24,33H,9-10,29H2,1-2H3,(H,32,34)/t12-,13+,17+,24+/m0/s1.
What are the key properties of N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 486.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 59226441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).