(3R)-7-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(1S)-2-[[2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carbonyl]amino]-1-(4-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

C36H28ClF4N5O7 — CID 170407559

IUPAC(3R)-7-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(1S)-2-[[2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carbonyl]amino]-1-(4-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2ccc(F)cc2)c2cc3c(c(-c4ccc5c(c4Cl)OC(F)(F)O5)n2)OC[C@]3(C)C(N)=O)cc2cn(C3(F)CC3)nc12
InChIInChI=1S/C36H28ClF4N5O7/c1-33(32(42)48)16-51-29-22(33)13-25(44-28(29)21-7-8-23-30(26(21)37)53-36(40,41)52-23)35(49,19-3-5-20(38)6-4-19)15-43-31(47)17-11-18-14-46(34(39)9-10-34)45-27(18)24(12-17)50-2/h3-8,11-14,49H,9-10,15-16H2,1-2H3,(H2,42,48)(H,43,47)/t33-,35+/m0/s1
InChIKeyRARWRTADSCUOIL-QWOOXDRHSA-N
MW754.09 g/mol
LogP5.44
Rot. Bonds9

About (3R)-7-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(1S)-2-[[2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carbonyl]amino]-1-(4-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-7-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(1S)-2-[[2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carbonyl]amino]-1-(4-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 170407559) has the molecular formula C36H28ClF4N5O7 and a molecular weight of 754.09 g/mol. Its IUPAC name is (3R)-7-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(1S)-2-[[2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carbonyl]amino]-1-(4-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(1S)-2-[[2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carbonyl]amino]-1-(4-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
PubChem CID170407559
Molecular FormulaC36H28ClF4N5O7
Molecular Weight754.09 g/mol
Exact Mass753.16
IUPAC Name(3R)-7-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(1S)-2-[[2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carbonyl]amino]-1-(4-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2ccc(F)cc2)c2cc3c(c(-c4ccc5c(c4Cl)OC(F)(F)O5)n2)OC[C@]3(C)C(N)=O)cc2cn(C3(F)CC3)nc12
InChIInChI=1S/C36H28ClF4N5O7/c1-33(32(42)48)16-51-29-22(33)13-25(44-28(29)21-7-8-23-30(26(21)37)53-36(40,41)52-23)35(49,19-3-5-20(38)6-4-19)15-43-31(47)17-11-18-14-46(34(39)9-10-34)45-27(18)24(12-17)50-2/h3-8,11-14,49H,9-10,15-16H2,1-2H3,(H2,42,48)(H,43,47)/t33-,35+/m0/s1
InChIKeyRARWRTADSCUOIL-QWOOXDRHSA-N
XLogP5.44
TPSA160.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.09
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3R)-7-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(1S)-2-[[2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carbonyl]amino]-1-(4-fluorophenyl)-1-hydroxyethyl]-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-2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(1S)-2-[[2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carbonyl]amino]-1-(4-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The IUPAC name of (3R)-7-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(1S)-2-[[2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carbonyl]amino]-1-(4-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 170407559) is (3R)-7-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(1S)-2-[[2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carbonyl]amino]-1-(4-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for (3R)-7-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(1S)-2-[[2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carbonyl]amino]-1-(4-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for (3R)-7-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(1S)-2-[[2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carbonyl]amino]-1-(4-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is COc1cc(C(=O)NC[C@@](O)(c2ccc(F)cc2)c2cc3c(c(-c4ccc5c(c4Cl)OC(F)(F)O5)n2)OC[C@]3(C)C(N)=O)cc2cn(C3(F)CC3)nc12.
What is the InChIKey of (3R)-7-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(1S)-2-[[2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carbonyl]amino]-1-(4-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The InChIKey is RARWRTADSCUOIL-QWOOXDRHSA-N. The full InChI is InChI=1S/C36H28ClF4N5O7/c1-33(32(42)48)16-51-29-22(33)13-25(44-28(29)21-7-8-23-30(26(21)37)53-36(40,41)52-23)35(49,19-3-5-20(38)6-4-19)15-43-31(47)17-11-18-14-46(34(39)9-10-34)45-27(18)24(12-17)50-2/h3-8,11-14,49H,9-10,15-16H2,1-2H3,(H2,42,48)(H,43,47)/t33-,35+/m0/s1.
What are the key properties of (3R)-7-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(1S)-2-[[2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carbonyl]amino]-1-(4-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
(3R)-7-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(1S)-2-[[2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carbonyl]amino]-1-(4-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 754.09 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(1S)-2-[[2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carbonyl]amino]-1-(4-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 170407559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).