(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[(2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carbonyl)amino]-1-(2-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

C35H29ClF3N5O5 — CID 170406799

IUPAC(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[(2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carbonyl)amino]-1-(2-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4cc(Cl)c(F)cc4F)n2)OC[C@]3(C)C(N)=O)c2ccccc2F)cc2cc(C3CC3)nn12
InChIInChI=1S/C35H29ClF3N5O5/c1-34(33(40)46)16-49-31-22(34)13-28(42-30(31)20-12-23(36)26(39)14-25(20)38)35(47,21-5-3-4-6-24(21)37)15-41-32(45)18-9-19-11-27(17-7-8-17)43-44(19)29(10-18)48-2/h3-6,9-14,17,47H,7-8,15-16H2,1-2H3,(H2,40,46)(H,41,45)/t34-,35+/m0/s1
InChIKeyDBZDFLZVTRNGRA-OIDHKYIRSA-N
MW692.09 g/mol
LogP5.15
Rot. Bonds9

About (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[(2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carbonyl)amino]-1-(2-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[(2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carbonyl)amino]-1-(2-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 170406799) has the molecular formula C35H29ClF3N5O5 and a molecular weight of 692.09 g/mol. Its IUPAC name is (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[(2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carbonyl)amino]-1-(2-fluorophenyl)-1-hydroxyethyl]-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-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carbonyl)amino]-1-(2-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
PubChem CID170406799
Molecular FormulaC35H29ClF3N5O5
Molecular Weight692.09 g/mol
Exact Mass691.18
IUPAC Name(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[(2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carbonyl)amino]-1-(2-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4cc(Cl)c(F)cc4F)n2)OC[C@]3(C)C(N)=O)c2ccccc2F)cc2cc(C3CC3)nn12
InChIInChI=1S/C35H29ClF3N5O5/c1-34(33(40)46)16-49-31-22(34)13-28(42-30(31)20-12-23(36)26(39)14-25(20)38)35(47,21-5-3-4-6-24(21)37)15-41-32(45)18-9-19-11-27(17-7-8-17)43-44(19)29(10-18)48-2/h3-6,9-14,17,47H,7-8,15-16H2,1-2H3,(H2,40,46)(H,41,45)/t34-,35+/m0/s1
InChIKeyDBZDFLZVTRNGRA-OIDHKYIRSA-N
XLogP5.15
TPSA141.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.09
LogP ≤ 55.15
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)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[(2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carbonyl)amino]-1-(2-fluorophenyl)-1-hydroxyethyl]-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-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carbonyl)amino]-1-(2-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 170406799) is (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[(2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carbonyl)amino]-1-(2-fluorophenyl)-1-hydroxyethyl]-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-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carbonyl)amino]-1-(2-fluorophenyl)-1-hydroxyethyl]-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-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carbonyl)amino]-1-(2-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4cc(Cl)c(F)cc4F)n2)OC[C@]3(C)C(N)=O)c2ccccc2F)cc2cc(C3CC3)nn12.
What is the InChIKey of (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[(2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carbonyl)amino]-1-(2-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The InChIKey is DBZDFLZVTRNGRA-OIDHKYIRSA-N. The full InChI is InChI=1S/C35H29ClF3N5O5/c1-34(33(40)46)16-49-31-22(34)13-28(42-30(31)20-12-23(36)26(39)14-25(20)38)35(47,21-5-3-4-6-24(21)37)15-41-32(45)18-9-19-11-27(17-7-8-17)43-44(19)29(10-18)48-2/h3-6,9-14,17,47H,7-8,15-16H2,1-2H3,(H2,40,46)(H,41,45)/t34-,35+/m0/s1.
What are the key properties of (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[(2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carbonyl)amino]-1-(2-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[(2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carbonyl)amino]-1-(2-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 692.09 g/mol, XLogP of 5.15, 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-2,4-difluorophenyl)-5-[(1S)-2-[(2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carbonyl)amino]-1-(2-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 170406799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).