(3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide

C25H20F4N6O4 — CID 164910462

IUPAC(3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESC[C@]1(C(N)=O)COc2c1cc([C@@](O)(CNC(=O)c1cnc3nc[nH]c3c1)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C25H20F4N6O4/c1-23(22(30)37)10-39-19-15(23)7-17(35-18(19)12-2-4-14(26)5-3-12)24(38,25(27,28)29)9-32-21(36)13-6-16-20(31-8-13)34-11-33-16/h2-8,11,38H,9-10H2,1H3,(H2,30,37)(H,32,36)(H,31,33,34)/t23-,24-/m0/s1
InChIKeyKOVGLUFLFQVXIB-ZEQRLZLVSA-N
MW544.47 g/mol
LogP2.47
Rot. Bonds6

About (3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 164910462) has the molecular formula C25H20F4N6O4 and a molecular weight of 544.47 g/mol. Its IUPAC name is (3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
PubChem CID164910462
Molecular FormulaC25H20F4N6O4
Molecular Weight544.47 g/mol
Exact Mass544.15
IUPAC Name(3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESC[C@]1(C(N)=O)COc2c1cc([C@@](O)(CNC(=O)c1cnc3nc[nH]c3c1)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C25H20F4N6O4/c1-23(22(30)37)10-39-19-15(23)7-17(35-18(19)12-2-4-14(26)5-3-12)24(38,25(27,28)29)9-32-21(36)13-6-16-20(31-8-13)34-11-33-16/h2-8,11,38H,9-10H2,1H3,(H2,30,37)(H,32,36)(H,31,33,34)/t23-,24-/m0/s1
InChIKeyKOVGLUFLFQVXIB-ZEQRLZLVSA-N
XLogP2.47
TPSA156.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.47
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)propan-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-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide?
The IUPAC name of (3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide (CID 164910462) is (3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for (3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for (3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide is C[C@]1(C(N)=O)COc2c1cc([C@@](O)(CNC(=O)c1cnc3nc[nH]c3c1)C(F)(F)F)nc2-c1ccc(F)cc1.
What is the InChIKey of (3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide?
The InChIKey is KOVGLUFLFQVXIB-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H20F4N6O4/c1-23(22(30)37)10-39-19-15(23)7-17(35-18(19)12-2-4-14(26)5-3-12)24(38,25(27,28)29)9-32-21(36)13-6-16-20(31-8-13)34-11-33-16/h2-8,11,38H,9-10H2,1H3,(H2,30,37)(H,32,36)(H,31,33,34)/t23-,24-/m0/s1.
What are the key properties of (3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide?
(3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 544.47 g/mol, XLogP of 2.47, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 164910462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).