(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

C29H24BrF4N5O3 — CID 164911510

IUPAC(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
SMILESC[C@]1(C(N)=O)COc2c1cc(C(CNC(=O)c1cc(Br)c3nc(C4CC4)[nH]c3c1)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C29H24BrF4N5O3/c1-28(27(35)41)12-42-24-17(28)10-20(37-22(24)13-4-6-16(31)7-5-13)18(29(32,33)34)11-36-26(40)15-8-19(30)23-21(9-15)38-25(39-23)14-2-3-14/h4-10,14,18H,2-3,11-12H2,1H3,(H2,35,41)(H,36,40)(H,38,39)/t18?,28-/m0/s1
InChIKeyUIRPXGVZPYBGNP-QGRUVSRESA-N
MW646.44 g/mol
LogP5.62
Rot. Bonds7

About (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

(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 (PubChem CID 164911510) has the molecular formula C29H24BrF4N5O3 and a molecular weight of 646.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164911510
Molecular FormulaC29H24BrF4N5O3
Molecular Weight646.44 g/mol
Exact Mass645.10
IUPAC Name(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
SMILESC[C@]1(C(N)=O)COc2c1cc(C(CNC(=O)c1cc(Br)c3nc(C4CC4)[nH]c3c1)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C29H24BrF4N5O3/c1-28(27(35)41)12-42-24-17(28)10-20(37-22(24)13-4-6-16(31)7-5-13)18(29(32,33)34)11-36-26(40)15-8-19(30)23-21(9-15)38-25(39-23)14-2-3-14/h4-10,14,18H,2-3,11-12H2,1H3,(H2,35,41)(H,36,40)(H,38,39)/t18?,28-/m0/s1
InChIKeyUIRPXGVZPYBGNP-QGRUVSRESA-N
XLogP5.62
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.44
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(3R)-7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-3-[(4-methyl-1H-indazole-5-carbonyl)amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
CID 169241567
(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)-3-cyclopropyl-5-[3-[(3-cyclopropyl-1,2-dihydrocinnoline-6-carbonyl)amino]-1,1,1-trifluoropropan-2-yl]-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide
CID 169241001
(3R)-N-(2-fluoroethyl)-7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-3-[(8-methoxy-3-methylcinnoline-6-carbonyl)amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
CID 166782847
(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
(3R)-5-[3-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1,1,1-trifluoropropan-2-yl]-7-(3-cyclopropylphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 169241013
(3S)-3-(fluoromethyl)-7-(4-fluorophenyl)-5-[1,1,1-trifluoro-3-[(8-methoxy-3-methylquinoline-6-carbonyl)amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
CID 164911200
(3R)-5-[3-[(3-chloro-8-methoxyquinoline-6-carbonyl)amino]-1,1,1-trifluoropropan-2-yl]-N,3-dimethyl-7-[4-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridine-3-carboxamide
CID 166783317
N-[2-[3,3-bis(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoropropyl]-2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridine-6-carboxamide
CID 156873029
N-[2-[3,3-bis(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoropropyl]-8-methoxy-3-methylquinoline-6-carboxamide
CID 156872961

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]1(C(N)=O)COc2c1cc(C(CNC(=O)c1cc(Br)c3nc(C4CC4)[nH]c3c1)C(F)(F)F)nc2-c1ccc(F)cc1.
What is the InChIKey of (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?
The InChIKey is UIRPXGVZPYBGNP-QGRUVSRESA-N. The full InChI is InChI=1S/C29H24BrF4N5O3/c1-28(27(35)41)12-42-24-17(28)10-20(37-22(24)13-4-6-16(31)7-5-13)18(29(32,33)34)11-36-26(40)15-8-19(30)23-21(9-15)38-25(39-23)14-2-3-14/h4-10,14,18H,2-3,11-12H2,1H3,(H2,35,41)(H,36,40)(H,38,39)/t18?,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 646.44 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164911510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).