methyl N-[(4S)-4-[(3R)-1-(6-aminopyridine-3-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxybutyl]carbamate

C30H34F2N4O4 — CID 25057197

IUPACmethyl N-[(4S)-4-[(3R)-1-(6-aminopyridine-3-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxybutyl]carbamate
SMILESCOC(=O)NCCC[C@@](O)(c1cccc(F)c1-c1cc(C)cc(F)c1)[C@@H]1CCCN(C(=O)c2ccc(N)nc2)C1
InChIInChI=1S/C30H34F2N4O4/c1-19-14-21(16-23(31)15-19)27-24(7-3-8-25(27)32)30(39,11-5-12-34-29(38)40-2)22-6-4-13-36(18-22)28(37)20-9-10-26(33)35-17-20/h3,7-10,14-17,22,39H,4-6,11-13,18H2,1-2H3,(H2,33,35)(H,34,38)/t22-,30+/m1/s1
InChIKeyGJMVOCZMHKFMJY-RCRUUEGKSA-N
MW552.62 g/mol
LogP4.79
Rot. Bonds8

About methyl N-[(4S)-4-[(3R)-1-(6-aminopyridine-3-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxybutyl]carbamate

methyl N-[(4S)-4-[(3R)-1-(6-aminopyridine-3-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxybutyl]carbamate (PubChem CID 25057197) has the molecular formula C30H34F2N4O4 and a molecular weight of 552.62 g/mol. Its IUPAC name is methyl N-[(4S)-4-[(3R)-1-(6-aminopyridine-3-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4S)-4-[(3R)-1-(6-aminopyridine-3-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxybutyl]carbamate
PubChem CID25057197
Molecular FormulaC30H34F2N4O4
Molecular Weight552.62 g/mol
Exact Mass552.25
IUPAC Namemethyl N-[(4S)-4-[(3R)-1-(6-aminopyridine-3-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxybutyl]carbamate
SMILESCOC(=O)NCCC[C@@](O)(c1cccc(F)c1-c1cc(C)cc(F)c1)[C@@H]1CCCN(C(=O)c2ccc(N)nc2)C1
InChIInChI=1S/C30H34F2N4O4/c1-19-14-21(16-23(31)15-19)27-24(7-3-8-25(27)32)30(39,11-5-12-34-29(38)40-2)22-6-4-13-36(18-22)28(37)20-9-10-26(33)35-17-20/h3,7-10,14-17,22,39H,4-6,11-13,18H2,1-2H3,(H2,33,35)(H,34,38)/t22-,30+/m1/s1
InChIKeyGJMVOCZMHKFMJY-RCRUUEGKSA-N
XLogP4.79
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S)-4-[(3R)-1-(6-aminopyridine-3-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxybutyl]carbamate?
The IUPAC name of methyl N-[(4S)-4-[(3R)-1-(6-aminopyridine-3-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxybutyl]carbamate (CID 25057197) is methyl N-[(4S)-4-[(3R)-1-(6-aminopyridine-3-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxybutyl]carbamate.
What is the SMILES notation for methyl N-[(4S)-4-[(3R)-1-(6-aminopyridine-3-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxybutyl]carbamate?
The canonical SMILES for methyl N-[(4S)-4-[(3R)-1-(6-aminopyridine-3-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxybutyl]carbamate is COC(=O)NCCC[C@@](O)(c1cccc(F)c1-c1cc(C)cc(F)c1)[C@@H]1CCCN(C(=O)c2ccc(N)nc2)C1.
What is the InChIKey of methyl N-[(4S)-4-[(3R)-1-(6-aminopyridine-3-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxybutyl]carbamate?
The InChIKey is GJMVOCZMHKFMJY-RCRUUEGKSA-N. The full InChI is InChI=1S/C30H34F2N4O4/c1-19-14-21(16-23(31)15-19)27-24(7-3-8-25(27)32)30(39,11-5-12-34-29(38)40-2)22-6-4-13-36(18-22)28(37)20-9-10-26(33)35-17-20/h3,7-10,14-17,22,39H,4-6,11-13,18H2,1-2H3,(H2,33,35)(H,34,38)/t22-,30+/m1/s1.
What are the key properties of methyl N-[(4S)-4-[(3R)-1-(6-aminopyridine-3-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxybutyl]carbamate?
methyl N-[(4S)-4-[(3R)-1-(6-aminopyridine-3-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxybutyl]carbamate has a molecular weight of 552.62 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4S)-4-[(3R)-1-(6-aminopyridine-3-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxybutyl]carbamate is sourced from PubChem (CID 25057197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).