N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide

C30H33F3N4O3 — CID 66555037

IUPACN-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4CCOCC4)cc3F)n2)C[C@@H](N)[C@]1(C)O
InChIInChI=1S/C30H33F3N4O3/c1-16-11-19(14-26(34)30(16,2)39)20-5-8-35-15-25(20)37-29(38)24-4-3-21(31)28(36-24)27-22(32)12-18(13-23(27)33)17-6-9-40-10-7-17/h3-5,8,12-13,15-17,19,26,39H,6-7,9-11,14,34H2,1-2H3,(H,37,38)/t16-,19+,26+,30+/m0/s1
InChIKeyNUTABTCLJKJTJF-NHHQNMDISA-N
MW554.61 g/mol
LogP5.30
Rot. Bonds5

About N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide

N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 66555037) has the molecular formula C30H33F3N4O3 and a molecular weight of 554.61 g/mol. Its IUPAC name is N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide
PubChem CID66555037
Molecular FormulaC30H33F3N4O3
Molecular Weight554.61 g/mol
Exact Mass554.25
IUPAC NameN-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4CCOCC4)cc3F)n2)C[C@@H](N)[C@]1(C)O
InChIInChI=1S/C30H33F3N4O3/c1-16-11-19(14-26(34)30(16,2)39)20-5-8-35-15-25(20)37-29(38)24-4-3-21(31)28(36-24)27-22(32)12-18(13-23(27)33)17-6-9-40-10-7-17/h3-5,8,12-13,15-17,19,26,39H,6-7,9-11,14,34H2,1-2H3,(H,37,38)/t16-,19+,26+,30+/m0/s1
InChIKeyNUTABTCLJKJTJF-NHHQNMDISA-N
XLogP5.30
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-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-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide (CID 66555037) is N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide is C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4CCOCC4)cc3F)n2)C[C@@H](N)[C@]1(C)O.
What is the InChIKey of N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is NUTABTCLJKJTJF-NHHQNMDISA-N. The full InChI is InChI=1S/C30H33F3N4O3/c1-16-11-19(14-26(34)30(16,2)39)20-5-8-35-15-25(20)37-29(38)24-4-3-21(31)28(36-24)27-22(32)12-18(13-23(27)33)17-6-9-40-10-7-17/h3-5,8,12-13,15-17,19,26,39H,6-7,9-11,14,34H2,1-2H3,(H,37,38)/t16-,19+,26+,30+/m0/s1.
What are the key properties of N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 554.61 g/mol, XLogP of 5.30, 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-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 66555037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).