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

C36H33F2N5O5S — CID 164910820

IUPAC(3R)-5-[(1S)-1-cyclopropyl-2-[[7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-5-carbonyl]amino]-1-hydroxyethyl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESC[C@]1(C(N)=O)COc2c1cc([C@@](O)(CNC(=O)c1cc(OC3CC3)c3nn(C4(F)CC4)cc3c1)C1CC1)nc2-c1csc2c(F)cccc12
InChIInChI=1S/C36H33F2N5O5S/c1-34(33(39)45)17-47-30-24(34)13-27(41-29(30)23-15-49-31-22(23)3-2-4-25(31)37)36(46,20-5-6-20)16-40-32(44)18-11-19-14-43(35(38)9-10-35)42-28(19)26(12-18)48-21-7-8-21/h2-4,11-15,20-21,46H,5-10,16-17H2,1H3,(H2,39,45)(H,40,44)/t34-,36+/m0/s1
InChIKeyJWOJMSZIOKOVGO-PUDHBBIYSA-N
MW685.75 g/mol
LogP5.57
Rot. Bonds10

About (3R)-5-[(1S)-1-cyclopropyl-2-[[7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-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-[[7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-5-carbonyl]amino]-1-hydroxyethyl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 164910820) has the molecular formula C36H33F2N5O5S and a molecular weight of 685.75 g/mol. Its IUPAC name is (3R)-5-[(1S)-1-cyclopropyl-2-[[7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-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-[[7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-5-carbonyl]amino]-1-hydroxyethyl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
PubChem CID164910820
Molecular FormulaC36H33F2N5O5S
Molecular Weight685.75 g/mol
Exact Mass685.22
IUPAC Name(3R)-5-[(1S)-1-cyclopropyl-2-[[7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-5-carbonyl]amino]-1-hydroxyethyl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESC[C@]1(C(N)=O)COc2c1cc([C@@](O)(CNC(=O)c1cc(OC3CC3)c3nn(C4(F)CC4)cc3c1)C1CC1)nc2-c1csc2c(F)cccc12
InChIInChI=1S/C36H33F2N5O5S/c1-34(33(39)45)17-47-30-24(34)13-27(41-29(30)23-15-49-31-22(23)3-2-4-25(31)37)36(46,20-5-6-20)16-40-32(44)18-11-19-14-43(35(38)9-10-35)42-28(19)26(12-18)48-21-7-8-21/h2-4,11-15,20-21,46H,5-10,16-17H2,1H3,(H2,39,45)(H,40,44)/t34-,36+/m0/s1
InChIKeyJWOJMSZIOKOVGO-PUDHBBIYSA-N
XLogP5.57
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.75
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-5-[(1S)-1-cyclopropyl-2-[[7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-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-[[7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-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-[[7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-5-carbonyl]amino]-1-hydroxyethyl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 164910820) is (3R)-5-[(1S)-1-cyclopropyl-2-[[7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-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-[[7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-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-[[7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-5-carbonyl]amino]-1-hydroxyethyl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is C[C@]1(C(N)=O)COc2c1cc([C@@](O)(CNC(=O)c1cc(OC3CC3)c3nn(C4(F)CC4)cc3c1)C1CC1)nc2-c1csc2c(F)cccc12.
What is the InChIKey of (3R)-5-[(1S)-1-cyclopropyl-2-[[7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-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 JWOJMSZIOKOVGO-PUDHBBIYSA-N. The full InChI is InChI=1S/C36H33F2N5O5S/c1-34(33(39)45)17-47-30-24(34)13-27(41-29(30)23-15-49-31-22(23)3-2-4-25(31)37)36(46,20-5-6-20)16-40-32(44)18-11-19-14-43(35(38)9-10-35)42-28(19)26(12-18)48-21-7-8-21/h2-4,11-15,20-21,46H,5-10,16-17H2,1H3,(H2,39,45)(H,40,44)/t34-,36+/m0/s1.
What are the key properties of (3R)-5-[(1S)-1-cyclopropyl-2-[[7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-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-[[7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-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 685.75 g/mol, XLogP of 5.57, 10 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-[[7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-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 164910820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).