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

C32H30ClF4N3O5 — CID 165436694

IUPACN-[(2S)-2-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3,4-dicyclopropyloxybenzamide
SMILESN[C@@]1(C(F)(F)F)COc2c1cc([C@@](O)(CNC(=O)c1ccc(OC3CC3)c(OC3CC3)c1)C1CC1)nc2-c1ccc(F)c(Cl)c1
InChIInChI=1S/C32H30ClF4N3O5/c33-22-11-16(1-9-23(22)34)27-28-21(31(38,15-43-28)32(35,36)37)13-26(40-27)30(42,18-3-4-18)14-39-29(41)17-2-10-24(44-19-5-6-19)25(12-17)45-20-7-8-20/h1-2,9-13,18-20,42H,3-8,14-15,38H2,(H,39,41)/t30-,31+/m1/s1
InChIKeyQRVWGCCYTMBZEI-JSOSNVBQSA-N
MW648.05 g/mol
LogP5.76
Rot. Bonds10

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

N-[(2S)-2-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3,4-dicyclopropyloxybenzamide (PubChem CID 165436694) has the molecular formula C32H30ClF4N3O5 and a molecular weight of 648.05 g/mol. Its IUPAC name is N-[(2S)-2-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3,4-dicyclopropyloxybenzamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3,4-dicyclopropyloxybenzamide
PubChem CID165436694
Molecular FormulaC32H30ClF4N3O5
Molecular Weight648.05 g/mol
Exact Mass647.18
IUPAC NameN-[(2S)-2-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3,4-dicyclopropyloxybenzamide
SMILESN[C@@]1(C(F)(F)F)COc2c1cc([C@@](O)(CNC(=O)c1ccc(OC3CC3)c(OC3CC3)c1)C1CC1)nc2-c1ccc(F)c(Cl)c1
InChIInChI=1S/C32H30ClF4N3O5/c33-22-11-16(1-9-23(22)34)27-28-21(31(38,15-43-28)32(35,36)37)13-26(40-27)30(42,18-3-4-18)14-39-29(41)17-2-10-24(44-19-5-6-19)25(12-17)45-20-7-8-20/h1-2,9-13,18-20,42H,3-8,14-15,38H2,(H,39,41)/t30-,31+/m1/s1
InChIKeyQRVWGCCYTMBZEI-JSOSNVBQSA-N
XLogP5.76
TPSA115.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.05
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3,4-dicyclopropyloxybenzamide?
The IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3,4-dicyclopropyloxybenzamide (CID 165436694) is N-[(2S)-2-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3,4-dicyclopropyloxybenzamide.
What is the SMILES notation for N-[(2S)-2-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3,4-dicyclopropyloxybenzamide?
The canonical SMILES for N-[(2S)-2-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3,4-dicyclopropyloxybenzamide is N[C@@]1(C(F)(F)F)COc2c1cc([C@@](O)(CNC(=O)c1ccc(OC3CC3)c(OC3CC3)c1)C1CC1)nc2-c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(2S)-2-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3,4-dicyclopropyloxybenzamide?
The InChIKey is QRVWGCCYTMBZEI-JSOSNVBQSA-N. The full InChI is InChI=1S/C32H30ClF4N3O5/c33-22-11-16(1-9-23(22)34)27-28-21(31(38,15-43-28)32(35,36)37)13-26(40-27)30(42,18-3-4-18)14-39-29(41)17-2-10-24(44-19-5-6-19)25(12-17)45-20-7-8-20/h1-2,9-13,18-20,42H,3-8,14-15,38H2,(H,39,41)/t30-,31+/m1/s1.
What are the key properties of N-[(2S)-2-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3,4-dicyclopropyloxybenzamide?
N-[(2S)-2-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3,4-dicyclopropyloxybenzamide has a molecular weight of 648.05 g/mol, XLogP of 5.76, 10 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-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3,4-dicyclopropyloxybenzamide is sourced from PubChem (CID 165436694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).