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

C26H25F3N4O3 — CID 70654877

IUPACmethyl 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
InChIInChI=1S/C26H25F3N4O3/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/h3-6,10-14,16H,7-9,30H2,1-2H3,(H,33,34)/t13-,14+,16-/m0/s1
InChIKeyFXMWFVDEOIAFMW-LZWOXQAQSA-N
MW498.51 g/mol
LogP4.83
Rot. Bonds5

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

methyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate (PubChem CID 70654877) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is methyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate
PubChem CID70654877
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Namemethyl 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
InChIInChI=1S/C26H25F3N4O3/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/h3-6,10-14,16H,7-9,30H2,1-2H3,(H,33,34)/t13-,14+,16-/m0/s1
InChIKeyFXMWFVDEOIAFMW-LZWOXQAQSA-N
XLogP4.83
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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 methyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate (CID 70654877) is 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 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 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.
What is the InChIKey of methyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate?
The InChIKey is FXMWFVDEOIAFMW-LZWOXQAQSA-N. The full InChI is InChI=1S/C26H25F3N4O3/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/h3-6,10-14,16H,7-9,30H2,1-2H3,(H,33,34)/t13-,14+,16-/m0/s1.
What are the key properties of methyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate?
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 498.51 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 70654877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).