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

C31H24ClF4N5O4S — CID 164910998

IUPAC(3R)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-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(Cl)c3nn(C4CC4)cc3c1)C(F)(F)F)nc2-c1csc2c(F)cccc12
InChIInChI=1S/C31H24ClF4N5O4S/c1-29(28(37)43)13-45-25-19(29)9-22(39-24(25)18-11-46-26-17(18)3-2-4-21(26)33)30(44,31(34,35)36)12-38-27(42)14-7-15-10-41(16-5-6-16)40-23(15)20(32)8-14/h2-4,7-11,16,44H,5-6,12-13H2,1H3,(H2,37,43)(H,38,42)/t29-,30-/m0/s1
InChIKeyGGJDFVRWKIDAPY-KYJUHHDHSA-N
MW674.08 g/mol
LogP5.76
Rot. Bonds7

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

(3R)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 164910998) has the molecular formula C31H24ClF4N5O4S and a molecular weight of 674.08 g/mol. Its IUPAC name is (3R)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
PubChem CID164910998
Molecular FormulaC31H24ClF4N5O4S
Molecular Weight674.08 g/mol
Exact Mass673.12
IUPAC Name(3R)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-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(Cl)c3nn(C4CC4)cc3c1)C(F)(F)F)nc2-c1csc2c(F)cccc12
InChIInChI=1S/C31H24ClF4N5O4S/c1-29(28(37)43)13-45-25-19(29)9-22(39-24(25)18-11-46-26-17(18)3-2-4-21(26)33)30(44,31(34,35)36)12-38-27(42)14-7-15-10-41(16-5-6-16)40-23(15)20(32)8-14/h2-4,7-11,16,44H,5-6,12-13H2,1H3,(H2,37,43)(H,38,42)/t29-,30-/m0/s1
InChIKeyGGJDFVRWKIDAPY-KYJUHHDHSA-N
XLogP5.76
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.08
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-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-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The IUPAC name of (3R)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 164910998) is (3R)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-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-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for (3R)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-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(Cl)c3nn(C4CC4)cc3c1)C(F)(F)F)nc2-c1csc2c(F)cccc12.
What is the InChIKey of (3R)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The InChIKey is GGJDFVRWKIDAPY-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H24ClF4N5O4S/c1-29(28(37)43)13-45-25-19(29)9-22(39-24(25)18-11-46-26-17(18)3-2-4-21(26)33)30(44,31(34,35)36)12-38-27(42)14-7-15-10-41(16-5-6-16)40-23(15)20(32)8-14/h2-4,7-11,16,44H,5-6,12-13H2,1H3,(H2,37,43)(H,38,42)/t29-,30-/m0/s1.
What are the key properties of (3R)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
(3R)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 674.08 g/mol, XLogP of 5.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 164910998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).