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

C33H27F6N5O5S — CID 164910827

IUPAC(3R)-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-5-[(2S)-1,1,1-trifluoro-3-[[2-(1-fluorocyclopropyl)-7-(2-fluoroethoxy)indazole-5-carbonyl]amino]-2-hydroxypropan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESC[C@]1(C(N)=O)COc2c1cc([C@@](O)(CNC(=O)c1cc(OCCF)c3nn(C4(F)CC4)cc3c1)C(F)(F)F)nc2-c1csc2c(F)cccc12
InChIInChI=1S/C33H27F6N5O5S/c1-30(29(40)46)15-49-26-20(30)11-23(42-25(26)19-13-50-27-18(19)3-2-4-21(27)35)32(47,33(37,38)39)14-41-28(45)16-9-17-12-44(31(36)5-6-31)43-24(17)22(10-16)48-8-7-34/h2-4,9-13,47H,5-8,14-15H2,1H3,(H2,40,46)(H,41,45)/t30-,32-/m0/s1
InChIKeyKBIWNRKEURYGSK-CDZUIXILSA-N
MW719.66 g/mol
LogP5.53
Rot. Bonds10

About (3R)-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-5-[(2S)-1,1,1-trifluoro-3-[[2-(1-fluorocyclopropyl)-7-(2-fluoroethoxy)indazole-5-carbonyl]amino]-2-hydroxypropan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-5-[(2S)-1,1,1-trifluoro-3-[[2-(1-fluorocyclopropyl)-7-(2-fluoroethoxy)indazole-5-carbonyl]amino]-2-hydroxypropan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 164910827) has the molecular formula C33H27F6N5O5S and a molecular weight of 719.66 g/mol. Its IUPAC name is (3R)-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-5-[(2S)-1,1,1-trifluoro-3-[[2-(1-fluorocyclopropyl)-7-(2-fluoroethoxy)indazole-5-carbonyl]amino]-2-hydroxypropan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-5-[(2S)-1,1,1-trifluoro-3-[[2-(1-fluorocyclopropyl)-7-(2-fluoroethoxy)indazole-5-carbonyl]amino]-2-hydroxypropan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
PubChem CID164910827
Molecular FormulaC33H27F6N5O5S
Molecular Weight719.66 g/mol
Exact Mass719.16
IUPAC Name(3R)-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-5-[(2S)-1,1,1-trifluoro-3-[[2-(1-fluorocyclopropyl)-7-(2-fluoroethoxy)indazole-5-carbonyl]amino]-2-hydroxypropan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESC[C@]1(C(N)=O)COc2c1cc([C@@](O)(CNC(=O)c1cc(OCCF)c3nn(C4(F)CC4)cc3c1)C(F)(F)F)nc2-c1csc2c(F)cccc12
InChIInChI=1S/C33H27F6N5O5S/c1-30(29(40)46)15-49-26-20(30)11-23(42-25(26)19-13-50-27-18(19)3-2-4-21(27)35)32(47,33(37,38)39)14-41-28(45)16-9-17-12-44(31(36)5-6-31)43-24(17)22(10-16)48-8-7-34/h2-4,9-13,47H,5-8,14-15H2,1H3,(H2,40,46)(H,41,45)/t30-,32-/m0/s1
InChIKeyKBIWNRKEURYGSK-CDZUIXILSA-N
XLogP5.53
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.66
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-5-[(2S)-1,1,1-trifluoro-3-[[2-(1-fluorocyclopropyl)-7-(2-fluoroethoxy)indazole-5-carbonyl]amino]-2-hydroxypropan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-5-[(2S)-1,1,1-trifluoro-3-[[2-(1-fluorocyclopropyl)-7-(2-fluoroethoxy)indazole-5-carbonyl]amino]-2-hydroxypropan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide?
The IUPAC name of (3R)-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-5-[(2S)-1,1,1-trifluoro-3-[[2-(1-fluorocyclopropyl)-7-(2-fluoroethoxy)indazole-5-carbonyl]amino]-2-hydroxypropan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide (CID 164910827) is (3R)-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-5-[(2S)-1,1,1-trifluoro-3-[[2-(1-fluorocyclopropyl)-7-(2-fluoroethoxy)indazole-5-carbonyl]amino]-2-hydroxypropan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for (3R)-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-5-[(2S)-1,1,1-trifluoro-3-[[2-(1-fluorocyclopropyl)-7-(2-fluoroethoxy)indazole-5-carbonyl]amino]-2-hydroxypropan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for (3R)-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-5-[(2S)-1,1,1-trifluoro-3-[[2-(1-fluorocyclopropyl)-7-(2-fluoroethoxy)indazole-5-carbonyl]amino]-2-hydroxypropan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide is C[C@]1(C(N)=O)COc2c1cc([C@@](O)(CNC(=O)c1cc(OCCF)c3nn(C4(F)CC4)cc3c1)C(F)(F)F)nc2-c1csc2c(F)cccc12.
What is the InChIKey of (3R)-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-5-[(2S)-1,1,1-trifluoro-3-[[2-(1-fluorocyclopropyl)-7-(2-fluoroethoxy)indazole-5-carbonyl]amino]-2-hydroxypropan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide?
The InChIKey is KBIWNRKEURYGSK-CDZUIXILSA-N. The full InChI is InChI=1S/C33H27F6N5O5S/c1-30(29(40)46)15-49-26-20(30)11-23(42-25(26)19-13-50-27-18(19)3-2-4-21(27)35)32(47,33(37,38)39)14-41-28(45)16-9-17-12-44(31(36)5-6-31)43-24(17)22(10-16)48-8-7-34/h2-4,9-13,47H,5-8,14-15H2,1H3,(H2,40,46)(H,41,45)/t30-,32-/m0/s1.
What are the key properties of (3R)-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-5-[(2S)-1,1,1-trifluoro-3-[[2-(1-fluorocyclopropyl)-7-(2-fluoroethoxy)indazole-5-carbonyl]amino]-2-hydroxypropan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide?
(3R)-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-5-[(2S)-1,1,1-trifluoro-3-[[2-(1-fluorocyclopropyl)-7-(2-fluoroethoxy)indazole-5-carbonyl]amino]-2-hydroxypropan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 719.66 g/mol, XLogP of 5.53, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-5-[(2S)-1,1,1-trifluoro-3-[[2-(1-fluorocyclopropyl)-7-(2-fluoroethoxy)indazole-5-carbonyl]amino]-2-hydroxypropan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 164910827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).