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

C30H33F3N4O4 — CID 70655925

IUPACN-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(O[C@H]4CCCOC4)cc3F)n2)C[C@@H](N)[C@]1(C)O
InChIInChI=1S/C30H33F3N4O4/c1-16-10-17(11-26(34)30(16,2)39)20-7-8-35-14-25(20)37-29(38)24-6-5-21(31)28(36-24)27-22(32)12-19(13-23(27)33)41-18-4-3-9-40-15-18/h5-8,12-14,16-18,26,39H,3-4,9-11,15,34H2,1-2H3,(H,37,38)/t16-,17+,18-,26+,30+/m0/s1
InChIKeyJTVBCOYHNHSALP-SIURONJFSA-N
MW570.61 g/mol
LogP4.96
Rot. Bonds6

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

N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 70655925) has the molecular formula C30H33F3N4O4 and a molecular weight of 570.61 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-[(3S)-oxan-3-yl]oxyphenyl]-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-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxamide
PubChem CID70655925
Molecular FormulaC30H33F3N4O4
Molecular Weight570.61 g/mol
Exact Mass570.25
IUPAC NameN-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(O[C@H]4CCCOC4)cc3F)n2)C[C@@H](N)[C@]1(C)O
InChIInChI=1S/C30H33F3N4O4/c1-16-10-17(11-26(34)30(16,2)39)20-7-8-35-14-25(20)37-29(38)24-6-5-21(31)28(36-24)27-22(32)12-19(13-23(27)33)41-18-4-3-9-40-15-18/h5-8,12-14,16-18,26,39H,3-4,9-11,15,34H2,1-2H3,(H,37,38)/t16-,17+,18-,26+,30+/m0/s1
InChIKeyJTVBCOYHNHSALP-SIURONJFSA-N
XLogP4.96
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.61
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-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-[(3S)-oxan-3-yl]oxyphenyl]-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-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxamide (CID 70655925) is N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-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-[(3S)-oxan-3-yl]oxyphenyl]-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-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxamide is C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(O[C@H]4CCCOC4)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-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is JTVBCOYHNHSALP-SIURONJFSA-N. The full InChI is InChI=1S/C30H33F3N4O4/c1-16-10-17(11-26(34)30(16,2)39)20-7-8-35-14-25(20)37-29(38)24-6-5-21(31)28(36-24)27-22(32)12-19(13-23(27)33)41-18-4-3-9-40-15-18/h5-8,12-14,16-18,26,39H,3-4,9-11,15,34H2,1-2H3,(H,37,38)/t16-,17+,18-,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-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 570.61 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 70655925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).