N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-bromo-8-methoxyquinoline-6-carboxamide

C28H22BrClF4N4O4 — CID 169241490

IUPACN-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-bromo-8-methoxyquinoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4cccc(F)c4Cl)n2)OC[C@]3(C)N)C(F)(F)F)cc2cc(Br)cnc12
InChIInChI=1S/C28H22BrClF4N4O4/c1-26(35)12-42-24-17(26)9-20(38-23(24)16-4-3-5-18(31)21(16)30)27(40,28(32,33)34)11-37-25(39)14-6-13-7-15(29)10-36-22(13)19(8-14)41-2/h3-10,40H,11-12,35H2,1-2H3,(H,37,39)/t26-,27-/m0/s1
InChIKeyIYKNVEMEYLJDDT-SVBPBHIXSA-N
MW669.86 g/mol
LogP5.61
Rot. Bonds6

About N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-bromo-8-methoxyquinoline-6-carboxamide

N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-bromo-8-methoxyquinoline-6-carboxamide (PubChem CID 169241490) has the molecular formula C28H22BrClF4N4O4 and a molecular weight of 669.86 g/mol. Its IUPAC name is N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-bromo-8-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-bromo-8-methoxyquinoline-6-carboxamide
PubChem CID169241490
Molecular FormulaC28H22BrClF4N4O4
Molecular Weight669.86 g/mol
Exact Mass668.04
IUPAC NameN-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-bromo-8-methoxyquinoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4cccc(F)c4Cl)n2)OC[C@]3(C)N)C(F)(F)F)cc2cc(Br)cnc12
InChIInChI=1S/C28H22BrClF4N4O4/c1-26(35)12-42-24-17(26)9-20(38-23(24)16-4-3-5-18(31)21(16)30)27(40,28(32,33)34)11-37-25(39)14-6-13-7-15(29)10-36-22(13)19(8-14)41-2/h3-10,40H,11-12,35H2,1-2H3,(H,37,39)/t26-,27-/m0/s1
InChIKeyIYKNVEMEYLJDDT-SVBPBHIXSA-N
XLogP5.61
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.86
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-bromo-8-methoxyquinoline-6-carboxamide with MolForge

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Related Compounds

(3R)-5-[(2S)-3-[(3-bromo-8-methoxyquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 164911144
N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-bromo-8-methoxy-2-methylquinoline-6-carboxamide
CID 164911278
N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-8-(difluoromethoxy)-3-methylquinoline-6-carboxamide
CID 164911044
4-amino-N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
CID 164910558
(3R)-5-[3-[(3-chloro-8-methoxyquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-N,3-dimethyl-7-[4-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridine-3-carboxamide
CID 166783203
5-[3-[[3-(difluoromethyl)-8-methoxyquinoline-6-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 156873001
N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethylamino)-3-methoxybenzamide
CID 122503296
3-cyano-8-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide
CID 166782880
N-[2-(3-amino-3-methyl-7-pyridin-4-yl-2H-furo[2,3-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 122502799
N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-(1-fluorocyclopropyl)-2-hydroxyethyl]-3-bromo-8-methoxy-2-methylquinoline-6-carboxamide
CID 164911167
N-[2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-5-(2-hydroxyethoxy)-4-methoxypyridine-2-carboxamide
CID 139332085
5-[3-[(3-chloro-8-fluoroquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 156872542

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-bromo-8-methoxyquinoline-6-carboxamide?
The IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-bromo-8-methoxyquinoline-6-carboxamide (CID 169241490) is N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-bromo-8-methoxyquinoline-6-carboxamide.
What is the SMILES notation for N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-bromo-8-methoxyquinoline-6-carboxamide?
The canonical SMILES for N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-bromo-8-methoxyquinoline-6-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4cccc(F)c4Cl)n2)OC[C@]3(C)N)C(F)(F)F)cc2cc(Br)cnc12.
What is the InChIKey of N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-bromo-8-methoxyquinoline-6-carboxamide?
The InChIKey is IYKNVEMEYLJDDT-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H22BrClF4N4O4/c1-26(35)12-42-24-17(26)9-20(38-23(24)16-4-3-5-18(31)21(16)30)27(40,28(32,33)34)11-37-25(39)14-6-13-7-15(29)10-36-22(13)19(8-14)41-2/h3-10,40H,11-12,35H2,1-2H3,(H,37,39)/t26-,27-/m0/s1.
What are the key properties of N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-bromo-8-methoxyquinoline-6-carboxamide?
N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-bromo-8-methoxyquinoline-6-carboxamide has a molecular weight of 669.86 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-bromo-8-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 169241490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).