(3R)-7-(3-bromo-2-fluorophenyl)-5-[(1R)-1-cyclopropyl-2-[(2-cyclopropylisoquinolin-2-ium-7-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

C33H31BrFN4O3+ — CID 164910663

IUPAC(3R)-7-(3-bromo-2-fluorophenyl)-5-[(1R)-1-cyclopropyl-2-[(2-cyclopropylisoquinolin-2-ium-7-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESC[C@]1(C(N)=O)COc2c1cc([C@@H](CNC(=O)c1ccc3cc[n+](C4CC4)cc3c1)C1CC1)nc2-c1cccc(Br)c1F
InChIInChI=1S/C33H30BrFN4O3/c1-33(32(36)41)17-42-30-25(33)14-27(38-29(30)23-3-2-4-26(34)28(23)35)24(19-6-7-19)15-37-31(40)20-8-5-18-11-12-39(22-9-10-22)16-21(18)13-20/h2-5,8,11-14,16,19,22,24H,6-7,9-10,15,17H2,1H3,(H2-,36,37,40,41)/p+1/t24-,33-/m0/s1
InChIKeyCMBCKFHIKGHGOX-RBBQXQBVSA-O
MW630.54 g/mol
LogP5.48
Rot. Bonds8

About (3R)-7-(3-bromo-2-fluorophenyl)-5-[(1R)-1-cyclopropyl-2-[(2-cyclopropylisoquinolin-2-ium-7-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-7-(3-bromo-2-fluorophenyl)-5-[(1R)-1-cyclopropyl-2-[(2-cyclopropylisoquinolin-2-ium-7-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 164910663) has the molecular formula C33H31BrFN4O3+ and a molecular weight of 630.54 g/mol. Its IUPAC name is (3R)-7-(3-bromo-2-fluorophenyl)-5-[(1R)-1-cyclopropyl-2-[(2-cyclopropylisoquinolin-2-ium-7-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-(3-bromo-2-fluorophenyl)-5-[(1R)-1-cyclopropyl-2-[(2-cyclopropylisoquinolin-2-ium-7-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
PubChem CID164910663
Molecular FormulaC33H31BrFN4O3+
Molecular Weight630.54 g/mol
Exact Mass629.16
IUPAC Name(3R)-7-(3-bromo-2-fluorophenyl)-5-[(1R)-1-cyclopropyl-2-[(2-cyclopropylisoquinolin-2-ium-7-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESC[C@]1(C(N)=O)COc2c1cc([C@@H](CNC(=O)c1ccc3cc[n+](C4CC4)cc3c1)C1CC1)nc2-c1cccc(Br)c1F
InChIInChI=1S/C33H30BrFN4O3/c1-33(32(36)41)17-42-30-25(33)14-27(38-29(30)23-3-2-4-26(34)28(23)35)24(19-6-7-19)15-37-31(40)20-8-5-18-11-12-39(22-9-10-22)16-21(18)13-20/h2-5,8,11-14,16,19,22,24H,6-7,9-10,15,17H2,1H3,(H2-,36,37,40,41)/p+1/t24-,33-/m0/s1
InChIKeyCMBCKFHIKGHGOX-RBBQXQBVSA-O
XLogP5.48
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.54
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-7-(3-bromo-2-fluorophenyl)-5-[(1R)-2-[(8-chloro-3-methylquinoline-6-carbonyl)amino]-1-cyclopropylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 164911396
(3R)-7-(4-chloro-2,3-difluorophenyl)-5-[(1R)-1-cyclopropyl-2-[[8-(difluoromethoxy)-3-methylquinoline-6-carbonyl]amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 164910456
(3R)-7-(4-chloro-3-fluorophenyl)-5-[(1R)-2-[(3-chloro-8-methoxy-2-methylquinoline-6-carbonyl)amino]-1-cyclopropylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 164910717
(3R)-5-[3-[(7-bromo-2-cyclopropyl-3H-benzimidazole-5-carbonyl)amino]-1,1,1-trifluoropropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 164911510
(3R)-7-(3-bromo-2-fluorophenyl)-5-[(2S)-1-[(3-chloro-8-methoxy-2-methylquinoline-6-carbonyl)amino]-2-cyclopropyl-3-oxopropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 169241382
(3R)-5-[(1R)-1-cyclopropyl-2-[(2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridine-6-carbonyl)amino]ethyl]-7-(3-fluoro-4-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 169241039
(3R)-5-[(2R)-3-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1,1,1-trifluoropropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 164911140
3-bromo-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-8-methoxyquinoline-6-carboxamide
CID 164910918
(3R)-5-[(2R)-3-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1,1,1-trifluoropropan-2-yl]-7-(2,3-difluoro-6-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 164910666
(3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-1-(isoquinoline-7-carbonylamino)propan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167660310
(3R)-7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-3-[(4-fluoro-1H-indole-5-carbonyl)amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
CID 164910853
(3R)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-3-(1,3-thiazole-2-carbonylamino)propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
CID 169241134

Frequently Asked Questions

What is the IUPAC name of (3R)-7-(3-bromo-2-fluorophenyl)-5-[(1R)-1-cyclopropyl-2-[(2-cyclopropylisoquinolin-2-ium-7-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The IUPAC name of (3R)-7-(3-bromo-2-fluorophenyl)-5-[(1R)-1-cyclopropyl-2-[(2-cyclopropylisoquinolin-2-ium-7-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 164910663) is (3R)-7-(3-bromo-2-fluorophenyl)-5-[(1R)-1-cyclopropyl-2-[(2-cyclopropylisoquinolin-2-ium-7-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for (3R)-7-(3-bromo-2-fluorophenyl)-5-[(1R)-1-cyclopropyl-2-[(2-cyclopropylisoquinolin-2-ium-7-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for (3R)-7-(3-bromo-2-fluorophenyl)-5-[(1R)-1-cyclopropyl-2-[(2-cyclopropylisoquinolin-2-ium-7-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is C[C@]1(C(N)=O)COc2c1cc([C@@H](CNC(=O)c1ccc3cc[n+](C4CC4)cc3c1)C1CC1)nc2-c1cccc(Br)c1F.
What is the InChIKey of (3R)-7-(3-bromo-2-fluorophenyl)-5-[(1R)-1-cyclopropyl-2-[(2-cyclopropylisoquinolin-2-ium-7-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The InChIKey is CMBCKFHIKGHGOX-RBBQXQBVSA-O. The full InChI is InChI=1S/C33H30BrFN4O3/c1-33(32(36)41)17-42-30-25(33)14-27(38-29(30)23-3-2-4-26(34)28(23)35)24(19-6-7-19)15-37-31(40)20-8-5-18-11-12-39(22-9-10-22)16-21(18)13-20/h2-5,8,11-14,16,19,22,24H,6-7,9-10,15,17H2,1H3,(H2-,36,37,40,41)/p+1/t24-,33-/m0/s1.
What are the key properties of (3R)-7-(3-bromo-2-fluorophenyl)-5-[(1R)-1-cyclopropyl-2-[(2-cyclopropylisoquinolin-2-ium-7-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
(3R)-7-(3-bromo-2-fluorophenyl)-5-[(1R)-1-cyclopropyl-2-[(2-cyclopropylisoquinolin-2-ium-7-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 630.54 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(3-bromo-2-fluorophenyl)-5-[(1R)-1-cyclopropyl-2-[(2-cyclopropylisoquinolin-2-ium-7-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 164910663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).