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

C32H28F3N5O5S — CID 164910496

IUPAC(3R)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4csc5c(F)cccc45)n2)OC[C@]3(C)C(N)=O)C2CC2)cc2cn(C(F)F)nc12
InChIInChI=1S/C32H28F3N5O5S/c1-31(29(36)42)14-45-26-20(31)10-23(38-25(26)19-12-46-27-18(19)4-3-5-21(27)33)32(43,17-6-7-17)13-37-28(41)15-8-16-11-40(30(34)35)39-24(16)22(9-15)44-2/h3-5,8-12,17,30,43H,6-7,13-14H2,1-2H3,(H2,36,42)(H,37,41)/t31-,32+/m0/s1
InChIKeyNTDYASFREFCUND-AJQTZOPKSA-N
MW651.67 g/mol
LogP5.02
Rot. Bonds9

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

(3R)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 164910496) has the molecular formula C32H28F3N5O5S and a molecular weight of 651.67 g/mol. Its IUPAC name is (3R)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
PubChem CID164910496
Molecular FormulaC32H28F3N5O5S
Molecular Weight651.67 g/mol
Exact Mass651.18
IUPAC Name(3R)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4csc5c(F)cccc45)n2)OC[C@]3(C)C(N)=O)C2CC2)cc2cn(C(F)F)nc12
InChIInChI=1S/C32H28F3N5O5S/c1-31(29(36)42)14-45-26-20(31)10-23(38-25(26)19-12-46-27-18(19)4-3-5-21(27)33)32(43,17-6-7-17)13-37-28(41)15-8-16-11-40(30(34)35)39-24(16)22(9-15)44-2/h3-5,8-12,17,30,43H,6-7,13-14H2,1-2H3,(H2,36,42)(H,37,41)/t31-,32+/m0/s1
InChIKeyNTDYASFREFCUND-AJQTZOPKSA-N
XLogP5.02
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.67
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-7-(7-fluoro-1-benzothiophen-3-yl)-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)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The IUPAC name of (3R)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 164910496) is (3R)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for (3R)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for (3R)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4csc5c(F)cccc45)n2)OC[C@]3(C)C(N)=O)C2CC2)cc2cn(C(F)F)nc12.
What is the InChIKey of (3R)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The InChIKey is NTDYASFREFCUND-AJQTZOPKSA-N. The full InChI is InChI=1S/C32H28F3N5O5S/c1-31(29(36)42)14-45-26-20(31)10-23(38-25(26)19-12-46-27-18(19)4-3-5-21(27)33)32(43,17-6-7-17)13-37-28(41)15-8-16-11-40(30(34)35)39-24(16)22(9-15)44-2/h3-5,8-12,17,30,43H,6-7,13-14H2,1-2H3,(H2,36,42)(H,37,41)/t31-,32+/m0/s1.
What are the key properties of (3R)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
(3R)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 651.67 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 164910496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).