trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-pyridin-3-ylethyl]-2-[4-[(4-fluoro-N-[2-hydroxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide

C31H36FN5O4 — CID 59111398

About trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-pyridin-3-ylethyl]-2-[4-[(4-fluoro-N-[2-hydroxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-pyridin-3-ylethyl]-2-[4-[(4-fluoro-N-[2-hydroxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 59111398) has the molecular formula C31H36FN5O4 and a molecular weight of 561.66 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-pyridin-3-ylethyl]-2-[4-[(4-fluoro-N-[2-hydroxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-pyridin-3-ylethyl]-2-[4-[(4-fluoro-N-[2-hydroxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide
• PubChem CID: 59111398
• Molecular Formula: C31H36FN5O4
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.28
• IUPAC Name: trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-pyridin-3-ylethyl]-2-[4-[(4-fluoro-N-[2-hydroxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide
• SMILES: CN(CCO)C(=O)N(Cc1ccc([C@@H]2CCCC[C@H]2C(=O)N[C@H](C(N)=O)c2cccnc2)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C31H36FN5O4/c1-36(17-18-38)31(41)37(25-14-12-24(32)13-15-25)20-21-8-10-22(11-9-21)26-6-2-3-7-27(26)30(40)35-28(29(33)39)23-5-4-16-34-19-23/h4-5,8-16,19,26-28,38H,2-3,6-7,17-18,20H2,1H3,(H2,33,39)(H,35,40)/t26-,27+,28-/m0/s1
• InChIKey: JBRPWWUJLMYBIQ-IARZGTGTSA-N
• XLogP: 3.89
• TPSA: 128.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-pyridin-3-ylethyl]-2-[4-[(4-fluoro-N-[2-hydroxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-pyridin-3-ylethyl]-2-[4-[(4-fluoro-N-[2-hydroxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide (CID 59111398) is trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-pyridin-3-ylethyl]-2-[4-[(4-fluoro-N-[2-hydroxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-pyridin-3-ylethyl]-2-[4-[(4-fluoro-N-[2-hydroxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-pyridin-3-ylethyl]-2-[4-[(4-fluoro-N-[2-hydroxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide is CN(CCO)C(=O)N(Cc1ccc([C@@H]2CCCC[C@H]2C(=O)N[C@H](C(N)=O)c2cccnc2)cc1)c1ccc(F)cc1.

What is the InChIKey of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-pyridin-3-ylethyl]-2-[4-[(4-fluoro-N-[2-hydroxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide?

The InChIKey is JBRPWWUJLMYBIQ-IARZGTGTSA-N. The full InChI is InChI=1S/C31H36FN5O4/c1-36(17-18-38)31(41)37(25-14-12-24(32)13-15-25)20-21-8-10-22(11-9-21)26-6-2-3-7-27(26)30(40)35-28(29(33)39)23-5-4-16-34-19-23/h4-5,8-16,19,26-28,38H,2-3,6-7,17-18,20H2,1H3,(H2,33,39)(H,35,40)/t26-,27+,28-/m0/s1.

What are the key properties of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-pyridin-3-ylethyl]-2-[4-[(4-fluoro-N-[2-hydroxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide?

trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-pyridin-3-ylethyl]-2-[4-[(4-fluoro-N-[2-hydroxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 561.66 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-pyridin-3-ylethyl]-2-[4-[(4-fluoro-N-[2-hydroxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 59111398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).