(3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-1-hydroxy-2-[(2-methylindazole-5-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

C29H27ClFN5O4 — CID 166033924

IUPAC(3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-1-hydroxy-2-[(2-methylindazole-5-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESCn1cc2cc(C(=O)NC[C@](O)(c3cc4c(c(-c5ccc(F)c(Cl)c5)n3)OC[C@]4(C)C(N)=O)C3CC3)ccc2n1
InChIInChI=1S/C29H27ClFN5O4/c1-28(27(32)38)14-40-25-19(28)11-23(34-24(25)15-3-7-21(31)20(30)10-15)29(39,18-5-6-18)13-33-26(37)16-4-8-22-17(9-16)12-36(2)35-22/h3-4,7-12,18,39H,5-6,13-14H2,1-2H3,(H2,32,38)(H,33,37)/t28-,29+/m0/s1
InChIKeyWFGIEDKZEYDWEA-URLMMPGGSA-N
MW564.02 g/mol
LogP3.59
Rot. Bonds7

About (3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-1-hydroxy-2-[(2-methylindazole-5-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-1-hydroxy-2-[(2-methylindazole-5-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 166033924) has the molecular formula C29H27ClFN5O4 and a molecular weight of 564.02 g/mol. Its IUPAC name is (3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-1-hydroxy-2-[(2-methylindazole-5-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-1-hydroxy-2-[(2-methylindazole-5-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
PubChem CID166033924
Molecular FormulaC29H27ClFN5O4
Molecular Weight564.02 g/mol
Exact Mass563.17
IUPAC Name(3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-1-hydroxy-2-[(2-methylindazole-5-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESCn1cc2cc(C(=O)NC[C@](O)(c3cc4c(c(-c5ccc(F)c(Cl)c5)n3)OC[C@]4(C)C(N)=O)C3CC3)ccc2n1
InChIInChI=1S/C29H27ClFN5O4/c1-28(27(32)38)14-40-25-19(28)11-23(34-24(25)15-3-7-21(31)20(30)10-15)29(39,18-5-6-18)13-33-26(37)16-4-8-22-17(9-16)12-36(2)35-22/h3-4,7-12,18,39H,5-6,13-14H2,1-2H3,(H2,32,38)(H,33,37)/t28-,29+/m0/s1
InChIKeyWFGIEDKZEYDWEA-URLMMPGGSA-N
XLogP3.59
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.02
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-1-hydroxy-2-[(2-methylindazole-5-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The IUPAC name of (3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-1-hydroxy-2-[(2-methylindazole-5-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 166033924) is (3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-1-hydroxy-2-[(2-methylindazole-5-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for (3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-1-hydroxy-2-[(2-methylindazole-5-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for (3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-1-hydroxy-2-[(2-methylindazole-5-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is Cn1cc2cc(C(=O)NC[C@](O)(c3cc4c(c(-c5ccc(F)c(Cl)c5)n3)OC[C@]4(C)C(N)=O)C3CC3)ccc2n1.
What is the InChIKey of (3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-1-hydroxy-2-[(2-methylindazole-5-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The InChIKey is WFGIEDKZEYDWEA-URLMMPGGSA-N. The full InChI is InChI=1S/C29H27ClFN5O4/c1-28(27(32)38)14-40-25-19(28)11-23(34-24(25)15-3-7-21(31)20(30)10-15)29(39,18-5-6-18)13-33-26(37)16-4-8-22-17(9-16)12-36(2)35-22/h3-4,7-12,18,39H,5-6,13-14H2,1-2H3,(H2,32,38)(H,33,37)/t28-,29+/m0/s1.
What are the key properties of (3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-1-hydroxy-2-[(2-methylindazole-5-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
(3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-1-hydroxy-2-[(2-methylindazole-5-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 564.02 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-1-hydroxy-2-[(2-methylindazole-5-carbonyl)amino]ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 166033924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).