(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

C32H27ClF4N4O4 — CID 164910456

IUPAC(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
SMILESCc1cnc2c(OC(F)F)cc(C(=O)NC[C@H](c3cc4c(c(-c5ccc(Cl)c(F)c5F)n3)OC[C@]4(C)C(N)=O)C3CC3)cc2c1
InChIInChI=1S/C32H27ClF4N4O4/c1-14-7-16-8-17(9-23(45-31(36)37)26(16)39-11-14)29(42)40-12-19(15-3-4-15)22-10-20-28(44-13-32(20,2)30(38)43)27(41-22)18-5-6-21(33)25(35)24(18)34/h5-11,15,19,31H,3-4,12-13H2,1-2H3,(H2,38,43)(H,40,42)/t19-,32-/m0/s1
InChIKeyIPYUMRSEBYWEFM-GTJUCTONSA-N
MW643.04 g/mol
LogP6.20
Rot. Bonds9

About (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

(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 (PubChem CID 164910456) has the molecular formula C32H27ClF4N4O4 and a molecular weight of 643.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164910456
Molecular FormulaC32H27ClF4N4O4
Molecular Weight643.04 g/mol
Exact Mass642.17
IUPAC Name(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
SMILESCc1cnc2c(OC(F)F)cc(C(=O)NC[C@H](c3cc4c(c(-c5ccc(Cl)c(F)c5F)n3)OC[C@]4(C)C(N)=O)C3CC3)cc2c1
InChIInChI=1S/C32H27ClF4N4O4/c1-14-7-16-8-17(9-23(45-31(36)37)26(16)39-11-14)29(42)40-12-19(15-3-4-15)22-10-20-28(44-13-32(20,2)30(38)43)27(41-22)18-5-6-21(33)25(35)24(18)34/h5-11,15,19,31H,3-4,12-13H2,1-2H3,(H2,38,43)(H,40,42)/t19-,32-/m0/s1
InChIKeyIPYUMRSEBYWEFM-GTJUCTONSA-N
XLogP6.20
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.04
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cnc2c(OC(F)F)cc(C(=O)NC[C@H](c3cc4c(c(-c5ccc(Cl)c(F)c5F)n3)OC[C@]4(C)C(N)=O)C3CC3)cc2c1.
What is the InChIKey of (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?
The InChIKey is IPYUMRSEBYWEFM-GTJUCTONSA-N. The full InChI is InChI=1S/C32H27ClF4N4O4/c1-14-7-16-8-17(9-23(45-31(36)37)26(16)39-11-14)29(42)40-12-19(15-3-4-15)22-10-20-28(44-13-32(20,2)30(38)43)27(41-22)18-5-6-21(33)25(35)24(18)34/h5-11,15,19,31H,3-4,12-13H2,1-2H3,(H2,38,43)(H,40,42)/t19-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 643.04 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164910456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).