(3R)-7-(1-benzothiophen-6-yl)-5-[(1S)-1-cyclopropyl-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

C34H33N5O5S — CID 170406095

IUPAC(3R)-7-(1-benzothiophen-6-yl)-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(-c4ccc5ccsc5c4)n2)OC[C@]3(C)C(N)=O)C2CC2)cc2cn(C3CC3)nc12
InChIInChI=1S/C34H33N5O5S/c1-33(32(35)41)17-44-30-24(33)14-27(37-29(30)19-4-3-18-9-10-45-26(18)13-19)34(42,22-5-6-22)16-36-31(40)20-11-21-15-39(23-7-8-23)38-28(21)25(12-20)43-2/h3-4,9-15,22-23,42H,5-8,16-17H2,1-2H3,(H2,35,41)(H,36,40)/t33-,34+/m0/s1
InChIKeyDKVRUBIQAKQCBP-SZAHLOSFSA-N
MW623.74 g/mol
LogP4.82
Rot. Bonds9

About (3R)-7-(1-benzothiophen-6-yl)-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-(1-benzothiophen-6-yl)-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 170406095) has the molecular formula C34H33N5O5S and a molecular weight of 623.74 g/mol. Its IUPAC name is (3R)-7-(1-benzothiophen-6-yl)-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-(1-benzothiophen-6-yl)-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 CID170406095
Molecular FormulaC34H33N5O5S
Molecular Weight623.74 g/mol
Exact Mass623.22
IUPAC Name(3R)-7-(1-benzothiophen-6-yl)-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(-c4ccc5ccsc5c4)n2)OC[C@]3(C)C(N)=O)C2CC2)cc2cn(C3CC3)nc12
InChIInChI=1S/C34H33N5O5S/c1-33(32(35)41)17-44-30-24(33)14-27(37-29(30)19-4-3-18-9-10-45-26(18)13-19)34(42,22-5-6-22)16-36-31(40)20-11-21-15-39(23-7-8-23)38-28(21)25(12-20)43-2/h3-4,9-15,22-23,42H,5-8,16-17H2,1-2H3,(H2,35,41)(H,36,40)/t33-,34+/m0/s1
InChIKeyDKVRUBIQAKQCBP-SZAHLOSFSA-N
XLogP4.82
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.74
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(3R)-5-[(1S)-1-cyclopropyl-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-7-(4-fluoro-2-methoxyphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 170406252
(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
(3R)-7-(3-chloro-4-methoxyphenyl)-5-[(2S)-3-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 164911535
(3R)-5-[(2S)-2-cyclopropyl-1-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-3-oxopropan-2-yl]-3-methyl-7-[5-(trifluoromethyl)thiophen-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
CID 169240984
(3R)-7-(3-chloro-2,4-difluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-cyclopropyl-7-[(2R)-2-hydroxypropoxy]indazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 170405994
(3R)-5-[(1S)-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxy-1-phenylethyl]-7-(2,3-dichlorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 170407532
(3R)-5-[(1S)-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-(2,6-difluoro-4-pyridinyl)-1-hydroxyethyl]-7-(2,3-dichlorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 170409095
(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[1-(5-chlorothiophen-2-yl)-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 170408567
[2-[(Z)-2-amino-3,3-difluoroprop-1-enyl]-4-[[(2S)-2-[(3R)-3-carbamoyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]carbamoyl]-6-methoxyphenyl]azanium
CID 164911017
(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1R)-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxy-1-(2H-triazol-4-yl)ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 170407171
(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxy-1-(1-methylimidazol-2-yl)ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 170408509
(3R)-5-[(2R)-3-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1,1,1-trifluoropropan-2-yl]-7-(2,3-difluoro-6-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 164910666

Frequently Asked Questions

What is the IUPAC name of (3R)-7-(1-benzothiophen-6-yl)-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-(1-benzothiophen-6-yl)-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 170406095) is (3R)-7-(1-benzothiophen-6-yl)-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-(1-benzothiophen-6-yl)-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-(1-benzothiophen-6-yl)-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(-c4ccc5ccsc5c4)n2)OC[C@]3(C)C(N)=O)C2CC2)cc2cn(C3CC3)nc12.
What is the InChIKey of (3R)-7-(1-benzothiophen-6-yl)-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 DKVRUBIQAKQCBP-SZAHLOSFSA-N. The full InChI is InChI=1S/C34H33N5O5S/c1-33(32(35)41)17-44-30-24(33)14-27(37-29(30)19-4-3-18-9-10-45-26(18)13-19)34(42,22-5-6-22)16-36-31(40)20-11-21-15-39(23-7-8-23)38-28(21)25(12-20)43-2/h3-4,9-15,22-23,42H,5-8,16-17H2,1-2H3,(H2,35,41)(H,36,40)/t33-,34+/m0/s1.
What are the key properties of (3R)-7-(1-benzothiophen-6-yl)-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-(1-benzothiophen-6-yl)-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 623.74 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(1-benzothiophen-6-yl)-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 170406095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).