N-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]-2-methylpropanamide

C29H31F3N4O2 — CID 147387284

About N-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]-2-methylpropanamide

N-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]-2-methylpropanamide (PubChem CID 147387284) has the molecular formula C29H31F3N4O2 and a molecular weight of 524.59 g/mol. Its IUPAC name is N-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]-2-methylpropanamide
• PubChem CID: 147387284
• Molecular Formula: C29H31F3N4O2
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.24
• IUPAC Name: N-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C
• InChI: InChI=1S/C29H31F3N4O2/c1-15(2)29(38)36-27-16(3)11-17(12-23(27)33)19-9-10-34-14-18(19)13-25(37)24-8-7-22(32)28(35-24)26-20(30)5-4-6-21(26)31/h4-10,14-17,23,27H,11-13,33H2,1-3H3,(H,36,38)/t16-,17+,23+,27-/m0/s1
• InChIKey: DMDUKODUMVMGBJ-SQMLSJJLSA-N
• XLogP: 4.97
• TPSA: 97.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]-2-methylpropanamide?

The IUPAC name of N-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]-2-methylpropanamide (CID 147387284) is N-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]-2-methylpropanamide.

What is the SMILES notation for N-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]-2-methylpropanamide?

The canonical SMILES for N-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]-2-methylpropanamide is CC(C)C(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C.

What is the InChIKey of N-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]-2-methylpropanamide?

The InChIKey is DMDUKODUMVMGBJ-SQMLSJJLSA-N. The full InChI is InChI=1S/C29H31F3N4O2/c1-15(2)29(38)36-27-16(3)11-17(12-23(27)33)19-9-10-34-14-18(19)13-25(37)24-8-7-22(32)28(35-24)26-20(30)5-4-6-21(26)31/h4-10,14-17,23,27H,11-13,33H2,1-3H3,(H,36,38)/t16-,17+,23+,27-/m0/s1.

What are the key properties of N-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]-2-methylpropanamide?

N-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]-2-methylpropanamide has a molecular weight of 524.59 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]-2-methylpropanamide is sourced from PubChem (CID 147387284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).