N-[(2S)-2-[(3R)-3-amino-7-(3,4-dihydroxyphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxamide

C31H29BrF2N4O6 — CID 164911064

About N-[(2S)-2-[(3R)-3-amino-7-(3,4-dihydroxyphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxamide

N-[(2S)-2-[(3R)-3-amino-7-(3,4-dihydroxyphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxamide (PubChem CID 164911064) has the molecular formula C31H29BrF2N4O6 and a molecular weight of 671.50 g/mol. Its IUPAC name is N-[(2S)-2-[(3R)-3-amino-7-(3,4-dihydroxyphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[(3R)-3-amino-7-(3,4-dihydroxyphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxamide
• PubChem CID: 164911064
• Molecular Formula: C31H29BrF2N4O6
• Molecular Weight: 671.50 g/mol
• Exact Mass: 670.12
• IUPAC Name: N-[(2S)-2-[(3R)-3-amino-7-(3,4-dihydroxyphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxamide
• SMILES: Cc1nc2c(OC(F)F)cc(C(=O)NC[C@](O)(c3cc4c(c(-c5ccc(O)c(O)c5)n3)OC[C@]4(C)N)C3CC3)cc2cc1Br
• InChI: InChI=1S/C31H29BrF2N4O6/c1-14-20(32)8-16-7-17(10-23(25(16)37-14)44-29(33)34)28(41)36-12-31(42,18-4-5-18)24-11-19-27(43-13-30(19,2)35)26(38-24)15-3-6-21(39)22(40)9-15/h3,6-11,18,29,39-40,42H,4-5,12-13,35H2,1-2H3,(H,36,41)/t30-,31+/m0/s1
• InChIKey: CDJBRKXAFLKUQU-IOWSJCHKSA-N
• XLogP: 4.97
• TPSA: 160.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.50
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(3,4-dihydroxyphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxamide?

The IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(3,4-dihydroxyphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxamide (CID 164911064) is N-[(2S)-2-[(3R)-3-amino-7-(3,4-dihydroxyphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxamide.

What is the SMILES notation for N-[(2S)-2-[(3R)-3-amino-7-(3,4-dihydroxyphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxamide?

The canonical SMILES for N-[(2S)-2-[(3R)-3-amino-7-(3,4-dihydroxyphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxamide is Cc1nc2c(OC(F)F)cc(C(=O)NC[C@](O)(c3cc4c(c(-c5ccc(O)c(O)c5)n3)OC[C@]4(C)N)C3CC3)cc2cc1Br.

What is the InChIKey of N-[(2S)-2-[(3R)-3-amino-7-(3,4-dihydroxyphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxamide?

The InChIKey is CDJBRKXAFLKUQU-IOWSJCHKSA-N. The full InChI is InChI=1S/C31H29BrF2N4O6/c1-14-20(32)8-16-7-17(10-23(25(16)37-14)44-29(33)34)28(41)36-12-31(42,18-4-5-18)24-11-19-27(43-13-30(19,2)35)26(38-24)15-3-6-21(39)22(40)9-15/h3,6-11,18,29,39-40,42H,4-5,12-13,35H2,1-2H3,(H,36,41)/t30-,31+/m0/s1.

What are the key properties of N-[(2S)-2-[(3R)-3-amino-7-(3,4-dihydroxyphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxamide?

N-[(2S)-2-[(3R)-3-amino-7-(3,4-dihydroxyphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxamide has a molecular weight of 671.50 g/mol, XLogP of 4.97, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[(3R)-3-amino-7-(3,4-dihydroxyphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxamide is sourced from PubChem (CID 164911064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).