methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate

C27H28F3N5O3 — CID 158869846

About methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate

methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (PubChem CID 158869846) has the molecular formula C27H28F3N5O3 and a molecular weight of 527.55 g/mol. Its IUPAC name is methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
• PubChem CID: 158869846
• Molecular Formula: C27H28F3N5O3
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.21
• IUPAC Name: methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
• SMILES: COC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(C)cc3F)n2)C[C@@H]1C
• InChI: InChI=1S/C27H28F3N5O3/c1-14-8-18(29)24(19(30)9-14)26-17(28)4-5-21(33-26)23(36)10-16-11-32-7-6-22(16)35-12-15(2)25(20(31)13-35)34-27(37)38-3/h4-9,11,15,20,25H,10,12-13,31H2,1-3H3,(H,34,37)/t15-,20+,25-/m0/s1
• InChIKey: XOOLGFCPTGDUGE-HPIXUHPUSA-N
• XLogP: 3.80
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?

The IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (CID 158869846) is methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate.

What is the SMILES notation for methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?

The canonical SMILES for methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate is COC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(C)cc3F)n2)C[C@@H]1C.

What is the InChIKey of methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?

The InChIKey is XOOLGFCPTGDUGE-HPIXUHPUSA-N. The full InChI is InChI=1S/C27H28F3N5O3/c1-14-8-18(29)24(19(30)9-14)26-17(28)4-5-21(33-26)23(36)10-16-11-32-7-6-22(16)35-12-15(2)25(20(31)13-35)34-27(37)38-3/h4-9,11,15,20,25H,10,12-13,31H2,1-3H3,(H,34,37)/t15-,20+,25-/m0/s1.

What are the key properties of methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?

methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate has a molecular weight of 527.55 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 158869846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).