N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-chloro-8-cyclopropyloxyquinoline-6-carboxamide

C32H27ClF4N4O4 — CID 165436720

IUPACN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-chloro-8-cyclopropyloxyquinoline-6-carboxamide
SMILESN[C@@]1(C(F)(F)F)COc2c1cc([C@@](O)(CNC(=O)c1cc(OC3CC3)c3nc(Cl)ccc3c1)C1CC1)nc2-c1ccc(F)cc1
InChIInChI=1S/C32H27ClF4N4O4/c33-25-10-3-17-11-18(12-23(26(17)41-25)45-21-8-9-21)29(42)39-14-30(43,19-4-5-19)24-13-22-28(44-15-31(22,38)32(35,36)37)27(40-24)16-1-6-20(34)7-2-16/h1-3,6-7,10-13,19,21,43H,4-5,8-9,14-15,38H2,(H,39,42)/t30-,31+/m1/s1
InChIKeyYPGVUXOFIYEXKO-JSOSNVBQSA-N
MW643.04 g/mol
LogP5.77
Rot. Bonds8

About N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-chloro-8-cyclopropyloxyquinoline-6-carboxamide

N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-chloro-8-cyclopropyloxyquinoline-6-carboxamide (PubChem CID 165436720) has the molecular formula C32H27ClF4N4O4 and a molecular weight of 643.04 g/mol. Its IUPAC name is N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-chloro-8-cyclopropyloxyquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-chloro-8-cyclopropyloxyquinoline-6-carboxamide
PubChem CID165436720
Molecular FormulaC32H27ClF4N4O4
Molecular Weight643.04 g/mol
Exact Mass642.17
IUPAC NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-chloro-8-cyclopropyloxyquinoline-6-carboxamide
SMILESN[C@@]1(C(F)(F)F)COc2c1cc([C@@](O)(CNC(=O)c1cc(OC3CC3)c3nc(Cl)ccc3c1)C1CC1)nc2-c1ccc(F)cc1
InChIInChI=1S/C32H27ClF4N4O4/c33-25-10-3-17-11-18(12-23(26(17)41-25)45-21-8-9-21)29(42)39-14-30(43,19-4-5-19)24-13-22-28(44-15-31(22,38)32(35,36)37)27(40-24)16-1-6-20(34)7-2-16/h1-3,6-7,10-13,19,21,43H,4-5,8-9,14-15,38H2,(H,39,42)/t30-,31+/m1/s1
InChIKeyYPGVUXOFIYEXKO-JSOSNVBQSA-N
XLogP5.77
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.04
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-chloro-8-cyclopropyloxyquinoline-6-carboxamide?
The IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-chloro-8-cyclopropyloxyquinoline-6-carboxamide (CID 165436720) is N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-chloro-8-cyclopropyloxyquinoline-6-carboxamide.
What is the SMILES notation for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-chloro-8-cyclopropyloxyquinoline-6-carboxamide?
The canonical SMILES for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-chloro-8-cyclopropyloxyquinoline-6-carboxamide is N[C@@]1(C(F)(F)F)COc2c1cc([C@@](O)(CNC(=O)c1cc(OC3CC3)c3nc(Cl)ccc3c1)C1CC1)nc2-c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-chloro-8-cyclopropyloxyquinoline-6-carboxamide?
The InChIKey is YPGVUXOFIYEXKO-JSOSNVBQSA-N. The full InChI is InChI=1S/C32H27ClF4N4O4/c33-25-10-3-17-11-18(12-23(26(17)41-25)45-21-8-9-21)29(42)39-14-30(43,19-4-5-19)24-13-22-28(44-15-31(22,38)32(35,36)37)27(40-24)16-1-6-20(34)7-2-16/h1-3,6-7,10-13,19,21,43H,4-5,8-9,14-15,38H2,(H,39,42)/t30-,31+/m1/s1.
What are the key properties of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-chloro-8-cyclopropyloxyquinoline-6-carboxamide?
N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-chloro-8-cyclopropyloxyquinoline-6-carboxamide has a molecular weight of 643.04 g/mol, XLogP of 5.77, 8 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-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-chloro-8-cyclopropyloxyquinoline-6-carboxamide is sourced from PubChem (CID 165436720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).