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

C33H26F5N5O5 — CID 170407114

IUPAC(3R)-5-[(1S)-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2ccccc2)c2cc3c(c(-c4cc(F)c(F)cc4F)n2)OC[C@]3(C)C(N)=O)cc2cn(C(F)F)nc12
InChIInChI=1S/C33H26F5N5O5/c1-32(30(39)45)15-48-28-20(32)11-25(41-27(28)19-10-22(35)23(36)12-21(19)34)33(46,18-6-4-3-5-7-18)14-40-29(44)16-8-17-13-43(31(37)38)42-26(17)24(9-16)47-2/h3-13,31,46H,14-15H2,1-2H3,(H2,39,45)(H,40,44)/t32-,33+/m0/s1
InChIKeyWWVXOLUQKRZHDJ-JHOUSYSJSA-N
MW667.59 g/mol
LogP4.72
Rot. Bonds9

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

(3R)-5-[(1S)-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 170407114) has the molecular formula C33H26F5N5O5 and a molecular weight of 667.59 g/mol. Its IUPAC name is (3R)-5-[(1S)-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R)-5-[(1S)-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide
PubChem CID170407114
Molecular FormulaC33H26F5N5O5
Molecular Weight667.59 g/mol
Exact Mass667.19
IUPAC Name(3R)-5-[(1S)-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2ccccc2)c2cc3c(c(-c4cc(F)c(F)cc4F)n2)OC[C@]3(C)C(N)=O)cc2cn(C(F)F)nc12
InChIInChI=1S/C33H26F5N5O5/c1-32(30(39)45)15-48-28-20(32)11-25(41-27(28)19-10-22(35)23(36)12-21(19)34)33(46,18-6-4-3-5-7-18)14-40-29(44)16-8-17-13-43(31(37)38)42-26(17)24(9-16)47-2/h3-13,31,46H,14-15H2,1-2H3,(H2,39,45)(H,40,44)/t32-,33+/m0/s1
InChIKeyWWVXOLUQKRZHDJ-JHOUSYSJSA-N
XLogP4.72
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.59
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(1S)-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide?
The IUPAC name of (3R)-5-[(1S)-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide (CID 170407114) is (3R)-5-[(1S)-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for (3R)-5-[(1S)-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for (3R)-5-[(1S)-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide is COc1cc(C(=O)NC[C@@](O)(c2ccccc2)c2cc3c(c(-c4cc(F)c(F)cc4F)n2)OC[C@]3(C)C(N)=O)cc2cn(C(F)F)nc12.
What is the InChIKey of (3R)-5-[(1S)-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide?
The InChIKey is WWVXOLUQKRZHDJ-JHOUSYSJSA-N. The full InChI is InChI=1S/C33H26F5N5O5/c1-32(30(39)45)15-48-28-20(32)11-25(41-27(28)19-10-22(35)23(36)12-21(19)34)33(46,18-6-4-3-5-7-18)14-40-29(44)16-8-17-13-43(31(37)38)42-26(17)24(9-16)47-2/h3-13,31,46H,14-15H2,1-2H3,(H2,39,45)(H,40,44)/t32-,33+/m0/s1.
What are the key properties of (3R)-5-[(1S)-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide?
(3R)-5-[(1S)-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 667.59 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(1S)-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxy-1-phenylethyl]-3-methyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 170407114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).