4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid;methyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate

C51H48F6N8O6 — CID 88876510

IUPAC4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid;methyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)ccc2F)c(F)c1.C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C(=O)O)cc3F)n2)C1
InChIInChI=1S/C26H25F3N4O3.C25H23F3N4O3/c1-13-7-14(9-16(30)8-13)17-5-6-31-12-22(17)33-25(34)21-4-3-18(27)24(32-21)23-19(28)10-15(11-20(23)29)26(35)36-2;1-12-6-13(8-15(29)7-12)16-4-5-30-11-21(16)32-24(33)20-3-2-17(26)23(31-20)22-18(27)9-14(25(34)35)10-19(22)28/h3-6,10-14,16H,7-9,30H2,1-2H3,(H,33,34);2-5,9-13,15H,6-8,29H2,1H3,(H,32,33)(H,34,35)/t13-,14+,16-;12-,13+,15-/m00/s1
InChIKeyZLCVPXDVGOLGRN-GADZPXBISA-N
MW982.98 g/mol
LogP9.57
Rot. Bonds10

About 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid;methyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate

4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid;methyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate (PubChem CID 88876510) has the molecular formula C51H48F6N8O6 and a molecular weight of 982.98 g/mol. Its IUPAC name is 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid;methyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate.

Molecular Properties

Compound Name4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid;methyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate
PubChem CID88876510
Molecular FormulaC51H48F6N8O6
Molecular Weight982.98 g/mol
Exact Mass982.36
IUPAC Name4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid;methyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)ccc2F)c(F)c1.C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C(=O)O)cc3F)n2)C1
InChIInChI=1S/C26H25F3N4O3.C25H23F3N4O3/c1-13-7-14(9-16(30)8-13)17-5-6-31-12-22(17)33-25(34)21-4-3-18(27)24(32-21)23-19(28)10-15(11-20(23)29)26(35)36-2;1-12-6-13(8-15(29)7-12)16-4-5-30-11-21(16)32-24(33)20-3-2-17(26)23(31-20)22-18(27)9-14(25(34)35)10-19(22)28/h3-6,10-14,16H,7-9,30H2,1-2H3,(H,33,34);2-5,9-13,15H,6-8,29H2,1H3,(H,32,33)(H,34,35)/t13-,14+,16-;12-,13+,15-/m00/s1
InChIKeyZLCVPXDVGOLGRN-GADZPXBISA-N
XLogP9.57
TPSA225.40 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.98
LogP ≤ 59.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid;methyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid;methyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate?
The IUPAC name of 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid;methyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate (CID 88876510) is 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid;methyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate.
What is the SMILES notation for 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid;methyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate?
The canonical SMILES for 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid;methyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate is COC(=O)c1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)ccc2F)c(F)c1.C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C(=O)O)cc3F)n2)C1.
What is the InChIKey of 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid;methyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate?
The InChIKey is ZLCVPXDVGOLGRN-GADZPXBISA-N. The full InChI is InChI=1S/C26H25F3N4O3.C25H23F3N4O3/c1-13-7-14(9-16(30)8-13)17-5-6-31-12-22(17)33-25(34)21-4-3-18(27)24(32-21)23-19(28)10-15(11-20(23)29)26(35)36-2;1-12-6-13(8-15(29)7-12)16-4-5-30-11-21(16)32-24(33)20-3-2-17(26)23(31-20)22-18(27)9-14(25(34)35)10-19(22)28/h3-6,10-14,16H,7-9,30H2,1-2H3,(H,33,34);2-5,9-13,15H,6-8,29H2,1H3,(H,32,33)(H,34,35)/t13-,14+,16-;12-,13+,15-/m00/s1.
What are the key properties of 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid;methyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate?
4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid;methyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate has a molecular weight of 982.98 g/mol, XLogP of 9.57, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid;methyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate is sourced from PubChem (CID 88876510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).