(3R)-5-[(2S)-3-[(2-amino-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridine-3-carboxamide

C28H26F3N5O5S — CID 170287454

IUPAC(3R)-5-[(2S)-3-[(2-amino-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(C)cc4)n2)OC[C@]3(C)C(N)=O)C(F)(F)F)cc2sc(N)nc12
InChIInChI=1S/C28H26F3N5O5S/c1-13-4-6-14(7-5-13)20-22-16(26(2,12-41-22)24(32)38)10-19(35-20)27(39,28(29,30)31)11-34-23(37)15-8-17(40-3)21-18(9-15)42-25(33)36-21/h4-10,39H,11-12H2,1-3H3,(H2,32,38)(H2,33,36)(H,34,37)/t26-,27-/m0/s1
InChIKeySPMRWHGCQWVSDP-SVBPBHIXSA-N
MW601.61 g/mol
LogP3.57
Rot. Bonds7

About (3R)-5-[(2S)-3-[(2-amino-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-5-[(2S)-3-[(2-amino-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 170287454) has the molecular formula C28H26F3N5O5S and a molecular weight of 601.61 g/mol. Its IUPAC name is (3R)-5-[(2S)-3-[(2-amino-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R)-5-[(2S)-3-[(2-amino-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridine-3-carboxamide
PubChem CID170287454
Molecular FormulaC28H26F3N5O5S
Molecular Weight601.61 g/mol
Exact Mass601.16
IUPAC Name(3R)-5-[(2S)-3-[(2-amino-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(C)cc4)n2)OC[C@]3(C)C(N)=O)C(F)(F)F)cc2sc(N)nc12
InChIInChI=1S/C28H26F3N5O5S/c1-13-4-6-14(7-5-13)20-22-16(26(2,12-41-22)24(32)38)10-19(35-20)27(39,28(29,30)31)11-34-23(37)15-8-17(40-3)21-18(9-15)42-25(33)36-21/h4-10,39H,11-12H2,1-3H3,(H2,32,38)(H2,33,36)(H,34,37)/t26-,27-/m0/s1
InChIKeySPMRWHGCQWVSDP-SVBPBHIXSA-N
XLogP3.57
TPSA162.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.61
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3R)-5-[(2S)-3-[(2-amino-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridine-3-carboxamide with MolForge

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Related Compounds

7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[[2-(hydroxymethyl)-4-methoxy-1,3-benzothiazole-6-carbonyl]amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
CID 156872757
(3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-3-[[3-fluoro-2-(hydroxymethyl)-8-methoxyquinoline-6-carbonyl]amino]-2-hydroxypropan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
CID 166783333
5-[3-[[3-(difluoromethyl)-8-methoxyquinoline-6-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 156873001
(3S)-5-[(2S)-3-[(2-cyclopropyl-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide
CID 164911525
(3R)-7-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(2S)-3-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 164910664
(3R)-7-(3-chloro-4-methoxyphenyl)-5-[(2S)-3-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 164911535
(3S)-5-[(2S)-3-[(4-cyclopropyloxy-2-methyl-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide
CID 166033915
5-[3-[(3-chloro-8-fluoroquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 156872542
(3R)-5-[3-[(3-chloro-8-methoxyquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-N,3-dimethyl-7-[4-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridine-3-carboxamide
CID 166783203
5-[3-[[8-cyclopropyloxy-2-(hydroxymethyl)quinoline-6-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 166783040
(3R)-7-bromo-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(5-methoxy-3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
CID 164911460
(3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-([1,3]thiazolo[5,4-b]pyridine-2-carbonylamino)propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
CID 164910435

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(2S)-3-[(2-amino-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridine-3-carboxamide?
The IUPAC name of (3R)-5-[(2S)-3-[(2-amino-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridine-3-carboxamide (CID 170287454) is (3R)-5-[(2S)-3-[(2-amino-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for (3R)-5-[(2S)-3-[(2-amino-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for (3R)-5-[(2S)-3-[(2-amino-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridine-3-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(C)cc4)n2)OC[C@]3(C)C(N)=O)C(F)(F)F)cc2sc(N)nc12.
What is the InChIKey of (3R)-5-[(2S)-3-[(2-amino-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridine-3-carboxamide?
The InChIKey is SPMRWHGCQWVSDP-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H26F3N5O5S/c1-13-4-6-14(7-5-13)20-22-16(26(2,12-41-22)24(32)38)10-19(35-20)27(39,28(29,30)31)11-34-23(37)15-8-17(40-3)21-18(9-15)42-25(33)36-21/h4-10,39H,11-12H2,1-3H3,(H2,32,38)(H2,33,36)(H,34,37)/t26-,27-/m0/s1.
What are the key properties of (3R)-5-[(2S)-3-[(2-amino-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridine-3-carboxamide?
(3R)-5-[(2S)-3-[(2-amino-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 601.61 g/mol, XLogP of 3.57, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(2S)-3-[(2-amino-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 170287454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).