(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[[2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

C32H23ClF4N4O5 — CID 170407341

IUPAC(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[[2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESC[C@]1(C(N)=O)COc2c1cc([C@@](O)(CNC(=O)c1ccc3nc(C(F)F)oc3c1)c1ccccc1)nc2-c1cc(Cl)c(F)cc1F
InChIInChI=1S/C32H23ClF4N4O5/c1-31(30(38)43)14-45-26-18(31)11-24(41-25(26)17-10-19(33)21(35)12-20(17)34)32(44,16-5-3-2-4-6-16)13-39-28(42)15-7-8-22-23(9-15)46-29(40-22)27(36)37/h2-12,27,44H,13-14H2,1H3,(H2,38,43)(H,39,42)/t31-,32+/m0/s1
InChIKeyIGCJPTXAGUWFHZ-AJQTZOPKSA-N
MW655.00 g/mol
LogP5.56
Rot. Bonds8

About (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[[2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[[2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 170407341) has the molecular formula C32H23ClF4N4O5 and a molecular weight of 655.00 g/mol. Its IUPAC name is (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[[2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[[2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
PubChem CID170407341
Molecular FormulaC32H23ClF4N4O5
Molecular Weight655.00 g/mol
Exact Mass654.13
IUPAC Name(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[[2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESC[C@]1(C(N)=O)COc2c1cc([C@@](O)(CNC(=O)c1ccc3nc(C(F)F)oc3c1)c1ccccc1)nc2-c1cc(Cl)c(F)cc1F
InChIInChI=1S/C32H23ClF4N4O5/c1-31(30(38)43)14-45-26-18(31)11-24(41-25(26)17-10-19(33)21(35)12-20(17)34)32(44,16-5-3-2-4-6-16)13-39-28(42)15-7-8-22-23(9-15)46-29(40-22)27(36)37/h2-12,27,44H,13-14H2,1H3,(H2,38,43)(H,39,42)/t31-,32+/m0/s1
InChIKeyIGCJPTXAGUWFHZ-AJQTZOPKSA-N
XLogP5.56
TPSA140.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.00
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[[2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl]amino]-1-hydroxy-1-phenylethyl]-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-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[[2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The IUPAC name of (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[[2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 170407341) is (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[[2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[[2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[[2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is C[C@]1(C(N)=O)COc2c1cc([C@@](O)(CNC(=O)c1ccc3nc(C(F)F)oc3c1)c1ccccc1)nc2-c1cc(Cl)c(F)cc1F.
What is the InChIKey of (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[[2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The InChIKey is IGCJPTXAGUWFHZ-AJQTZOPKSA-N. The full InChI is InChI=1S/C32H23ClF4N4O5/c1-31(30(38)43)14-45-26-18(31)11-24(41-25(26)17-10-19(33)21(35)12-20(17)34)32(44,16-5-3-2-4-6-16)13-39-28(42)15-7-8-22-23(9-15)46-29(40-22)27(36)37/h2-12,27,44H,13-14H2,1H3,(H2,38,43)(H,39,42)/t31-,32+/m0/s1.
What are the key properties of (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[[2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[[2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 655.00 g/mol, XLogP of 5.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[[2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 170407341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).