methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate

C28H31F3N6O5 — CID 91937567

About methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate

methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (PubChem CID 91937567) has the molecular formula C28H31F3N6O5 and a molecular weight of 588.59 g/mol. Its IUPAC name is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
• PubChem CID: 91937567
• Molecular Formula: C28H31F3N6O5
• Molecular Weight: 588.59 g/mol
• Exact Mass: 588.23
• IUPAC Name: methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
• SMILES: COCCOc1cc(F)c(-c2nc(C(=O)Nc3cnccc3N3C[C@@H](N)[C@@H](NC(=O)OC)[C@@H](C)C3)ccc2F)c(F)c1
• InChI: InChI=1S/C28H31F3N6O5/c1-15-13-37(14-20(32)25(15)36-28(39)41-3)23-6-7-33-12-22(23)35-27(38)21-5-4-17(29)26(34-21)24-18(30)10-16(11-19(24)31)42-9-8-40-2/h4-7,10-12,15,20,25H,8-9,13-14,32H2,1-3H3,(H,35,38)(H,36,39)/t15-,20+,25-/m0/s1
• InChIKey: JVMZLXCDQMDOEH-HPIXUHPUSA-N
• XLogP: 3.35
• TPSA: 140.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.59
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (CID 91937567) is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate.

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

The canonical SMILES for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate is COCCOc1cc(F)c(-c2nc(C(=O)Nc3cnccc3N3C[C@@H](N)[C@@H](NC(=O)OC)[C@@H](C)C3)ccc2F)c(F)c1.

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

The InChIKey is JVMZLXCDQMDOEH-HPIXUHPUSA-N. The full InChI is InChI=1S/C28H31F3N6O5/c1-15-13-37(14-20(32)25(15)36-28(39)41-3)23-6-7-33-12-22(23)35-27(38)21-5-4-17(29)26(34-21)24-18(30)10-16(11-19(24)31)42-9-8-40-2/h4-7,10-12,15,20,25H,8-9,13-14,32H2,1-3H3,(H,35,38)(H,36,39)/t15-,20+,25-/m0/s1.

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

methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate has a molecular weight of 588.59 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 91937567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).