methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate

C26H24F4N4O3 — CID 169262368

IUPACmethyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(-c2c(F)ccc(C(=O)Nc3cnccc3N3C[C@H](C)C[C@H](N)C3)c2F)c(F)c1
InChIInChI=1S/C26H24F4N4O3/c1-13-7-15(31)12-34(11-13)21-5-6-32-10-20(21)33-25(35)16-3-4-17(27)23(24(16)30)22-18(28)8-14(9-19(22)29)26(36)37-2/h3-6,8-10,13,15H,7,11-12,31H2,1-2H3,(H,33,35)/t13-,15+/m1/s1
InChIKeyOEBCBVMHGQIXFL-HIFRSBDPSA-N
MW516.50 g/mol
LogP4.52
Rot. Bonds5

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

methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate (PubChem CID 169262368) has the molecular formula C26H24F4N4O3 and a molecular weight of 516.50 g/mol. Its IUPAC name is methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate
PubChem CID169262368
Molecular FormulaC26H24F4N4O3
Molecular Weight516.50 g/mol
Exact Mass516.18
IUPAC Namemethyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(-c2c(F)ccc(C(=O)Nc3cnccc3N3C[C@H](C)C[C@H](N)C3)c2F)c(F)c1
InChIInChI=1S/C26H24F4N4O3/c1-13-7-15(31)12-34(11-13)21-5-6-32-10-20(21)33-25(35)16-3-4-17(27)23(24(16)30)22-18(28)8-14(9-19(22)29)26(36)37-2/h3-6,8-10,13,15H,7,11-12,31H2,1-2H3,(H,33,35)/t13-,15+/m1/s1
InChIKeyOEBCBVMHGQIXFL-HIFRSBDPSA-N
XLogP4.52
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate with MolForge

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Related Compounds

4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoic acid
CID 169262239
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide;dihydrochloride
CID 169262231
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(difluoromethyl)-2,6-difluorophenyl]-2,4-difluorobenzamide
CID 169262299
3-(4-amino-2,6-difluorophenyl)-N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2,4-difluorobenzamide
CID 169262346
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-piperidin-1-ylphenyl)-2,4-difluorobenzamide
CID 169262339
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(methanesulfonamido)phenyl]-2,4-difluorobenzamide
CID 169262224
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(2-methylpropanoylamino)phenyl]-2,4-difluorobenzamide;dihydrochloride
CID 170318919
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(methanesulfonamido)phenyl]-2,4-difluorobenzamide;dihydrochloride
CID 169262223
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-2,4-difluorobenzamide;dihydrochloride
CID 169262324
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide
CID 169262404
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)-2-fluorophenyl]-2,4-difluorobenzamide;dihydrochloride
CID 169262247
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(3-oxopiperidin-1-yl)phenyl]-2,4-difluorobenzamide
CID 170647508

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate?
The IUPAC name of methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate (CID 169262368) is methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate.
What is the SMILES notation for methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate?
The canonical SMILES for methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate is COC(=O)c1cc(F)c(-c2c(F)ccc(C(=O)Nc3cnccc3N3C[C@H](C)C[C@H](N)C3)c2F)c(F)c1.
What is the InChIKey of methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate?
The InChIKey is OEBCBVMHGQIXFL-HIFRSBDPSA-N. The full InChI is InChI=1S/C26H24F4N4O3/c1-13-7-15(31)12-34(11-13)21-5-6-32-10-20(21)33-25(35)16-3-4-17(27)23(24(16)30)22-18(28)8-14(9-19(22)29)26(36)37-2/h3-6,8-10,13,15H,7,11-12,31H2,1-2H3,(H,33,35)/t13-,15+/m1/s1.
What are the key properties of methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate?
methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate has a molecular weight of 516.50 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate is sourced from PubChem (CID 169262368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).