(3S)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide

C28H21ClF5N5O4 — CID 166033937

IUPAC(3S)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESNC(=O)[C@@]1(F)COc2c1cc([C@@](O)(CNC(=O)c1cc(Cl)c3nn(C4CC4)cc3c1)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C28H21ClF5N5O4/c29-19-8-14(7-15-10-39(17-5-6-17)38-21(15)19)24(40)36-11-27(42,28(32,33)34)20-9-18-23(43-12-26(18,31)25(35)41)22(37-20)13-1-3-16(30)4-2-13/h1-4,7-10,17,42H,5-6,11-12H2,(H2,35,41)(H,36,40)/t26-,27+/m1/s1
InChIKeyLRGLMVGNJRPSSB-SXOMAYOGSA-N
MW621.95 g/mol
LogP4.45
Rot. Bonds7

About (3S)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide

(3S)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 166033937) has the molecular formula C28H21ClF5N5O4 and a molecular weight of 621.95 g/mol. Its IUPAC name is (3S)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3S)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide
PubChem CID166033937
Molecular FormulaC28H21ClF5N5O4
Molecular Weight621.95 g/mol
Exact Mass621.12
IUPAC Name(3S)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESNC(=O)[C@@]1(F)COc2c1cc([C@@](O)(CNC(=O)c1cc(Cl)c3nn(C4CC4)cc3c1)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C28H21ClF5N5O4/c29-19-8-14(7-15-10-39(17-5-6-17)38-21(15)19)24(40)36-11-27(42,28(32,33)34)20-9-18-23(43-12-26(18,31)25(35)41)22(37-20)13-1-3-16(30)4-2-13/h1-4,7-10,17,42H,5-6,11-12H2,(H2,35,41)(H,36,40)/t26-,27+/m1/s1
InChIKeyLRGLMVGNJRPSSB-SXOMAYOGSA-N
XLogP4.45
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.95
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide?
The IUPAC name of (3S)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide (CID 166033937) is (3S)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for (3S)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for (3S)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide is NC(=O)[C@@]1(F)COc2c1cc([C@@](O)(CNC(=O)c1cc(Cl)c3nn(C4CC4)cc3c1)C(F)(F)F)nc2-c1ccc(F)cc1.
What is the InChIKey of (3S)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide?
The InChIKey is LRGLMVGNJRPSSB-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H21ClF5N5O4/c29-19-8-14(7-15-10-39(17-5-6-17)38-21(15)19)24(40)36-11-27(42,28(32,33)34)20-9-18-23(43-12-26(18,31)25(35)41)22(37-20)13-1-3-16(30)4-2-13/h1-4,7-10,17,42H,5-6,11-12H2,(H2,35,41)(H,36,40)/t26-,27+/m1/s1.
What are the key properties of (3S)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide?
(3S)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 621.95 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(2S)-3-[(7-chloro-2-cyclopropylindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 166033937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).