(3R)-7-(5-chloro-2-fluoro-3-methylphenyl)-5-[(1S)-1-cyclopropyl-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

C33H33ClFN5O5 — CID 170406084

IUPAC(3R)-7-(5-chloro-2-fluoro-3-methylphenyl)-5-[(1S)-1-cyclopropyl-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4cc(Cl)cc(C)c4F)n2)OC[C@]3(C)C(N)=O)C2CC2)cc2cn(C3CC3)nc12
InChIInChI=1S/C33H33ClFN5O5/c1-16-8-20(34)11-22(26(16)35)28-29-23(32(2,15-45-29)31(36)42)12-25(38-28)33(43,19-4-5-19)14-37-30(41)17-9-18-13-40(21-6-7-21)39-27(18)24(10-17)44-3/h8-13,19,21,43H,4-7,14-15H2,1-3H3,(H2,36,42)(H,37,41)/t32-,33+/m0/s1
InChIKeyYNNAHZZXUYVFMW-JHOUSYSJSA-N
MW634.11 g/mol
LogP4.71
Rot. Bonds9

About (3R)-7-(5-chloro-2-fluoro-3-methylphenyl)-5-[(1S)-1-cyclopropyl-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-7-(5-chloro-2-fluoro-3-methylphenyl)-5-[(1S)-1-cyclopropyl-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 170406084) has the molecular formula C33H33ClFN5O5 and a molecular weight of 634.11 g/mol. Its IUPAC name is (3R)-7-(5-chloro-2-fluoro-3-methylphenyl)-5-[(1S)-1-cyclopropyl-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-(5-chloro-2-fluoro-3-methylphenyl)-5-[(1S)-1-cyclopropyl-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
PubChem CID170406084
Molecular FormulaC33H33ClFN5O5
Molecular Weight634.11 g/mol
Exact Mass633.22
IUPAC Name(3R)-7-(5-chloro-2-fluoro-3-methylphenyl)-5-[(1S)-1-cyclopropyl-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4cc(Cl)cc(C)c4F)n2)OC[C@]3(C)C(N)=O)C2CC2)cc2cn(C3CC3)nc12
InChIInChI=1S/C33H33ClFN5O5/c1-16-8-20(34)11-22(26(16)35)28-29-23(32(2,15-45-29)31(36)42)12-25(38-28)33(43,19-4-5-19)14-37-30(41)17-9-18-13-40(21-6-7-21)39-27(18)24(10-17)44-3/h8-13,19,21,43H,4-7,14-15H2,1-3H3,(H2,36,42)(H,37,41)/t32-,33+/m0/s1
InChIKeyYNNAHZZXUYVFMW-JHOUSYSJSA-N
XLogP4.71
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.11
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-(5-chloro-2-fluoro-3-methylphenyl)-5-[(1S)-1-cyclopropyl-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The IUPAC name of (3R)-7-(5-chloro-2-fluoro-3-methylphenyl)-5-[(1S)-1-cyclopropyl-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 170406084) is (3R)-7-(5-chloro-2-fluoro-3-methylphenyl)-5-[(1S)-1-cyclopropyl-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for (3R)-7-(5-chloro-2-fluoro-3-methylphenyl)-5-[(1S)-1-cyclopropyl-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for (3R)-7-(5-chloro-2-fluoro-3-methylphenyl)-5-[(1S)-1-cyclopropyl-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4cc(Cl)cc(C)c4F)n2)OC[C@]3(C)C(N)=O)C2CC2)cc2cn(C3CC3)nc12.
What is the InChIKey of (3R)-7-(5-chloro-2-fluoro-3-methylphenyl)-5-[(1S)-1-cyclopropyl-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The InChIKey is YNNAHZZXUYVFMW-JHOUSYSJSA-N. The full InChI is InChI=1S/C33H33ClFN5O5/c1-16-8-20(34)11-22(26(16)35)28-29-23(32(2,15-45-29)31(36)42)12-25(38-28)33(43,19-4-5-19)14-37-30(41)17-9-18-13-40(21-6-7-21)39-27(18)24(10-17)44-3/h8-13,19,21,43H,4-7,14-15H2,1-3H3,(H2,36,42)(H,37,41)/t32-,33+/m0/s1.
What are the key properties of (3R)-7-(5-chloro-2-fluoro-3-methylphenyl)-5-[(1S)-1-cyclopropyl-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
(3R)-7-(5-chloro-2-fluoro-3-methylphenyl)-5-[(1S)-1-cyclopropyl-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 634.11 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(5-chloro-2-fluoro-3-methylphenyl)-5-[(1S)-1-cyclopropyl-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 170406084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).