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

C29H28FN5O4S — CID 167593815

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

(3R)-5-[(2S)-1-[[2-(cyclopropylamino)-1,3-benzothiazole-6-carbonyl]amino]-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 167593815) has the molecular formula C29H28FN5O4S and a molecular weight of 561.64 g/mol. Its IUPAC name is (3R)-5-[(2S)-1-[[2-(cyclopropylamino)-1,3-benzothiazole-6-carbonyl]amino]-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-5-[(2S)-1-[[2-(cyclopropylamino)-1,3-benzothiazole-6-carbonyl]amino]-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• PubChem CID: 167593815
• Molecular Formula: C29H28FN5O4S
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.18
• IUPAC Name: (3R)-5-[(2S)-1-[[2-(cyclopropylamino)-1,3-benzothiazole-6-carbonyl]amino]-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• SMILES: C[C@](O)(CNC(=O)c1ccc2nc(NC3CC3)sc2c1)c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@]2(C)C(N)=O
• InChI: InChI=1S/C29H28FN5O4S/c1-28(26(31)37)14-39-24-19(28)12-22(35-23(24)15-3-6-17(30)7-4-15)29(2,38)13-32-25(36)16-5-10-20-21(11-16)40-27(34-20)33-18-8-9-18/h3-7,10-12,18,38H,8-9,13-14H2,1-2H3,(H2,31,37)(H,32,36)(H,33,34)/t28-,29-/m0/s1
• InChIKey: ITUREPOTAGPRJG-VMPREFPWSA-N
• XLogP: 3.84
• TPSA: 139.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(2S)-1-[[2-(cyclopropylamino)-1,3-benzothiazole-6-carbonyl]amino]-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The IUPAC name of (3R)-5-[(2S)-1-[[2-(cyclopropylamino)-1,3-benzothiazole-6-carbonyl]amino]-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 167593815) is (3R)-5-[(2S)-1-[[2-(cyclopropylamino)-1,3-benzothiazole-6-carbonyl]amino]-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for (3R)-5-[(2S)-1-[[2-(cyclopropylamino)-1,3-benzothiazole-6-carbonyl]amino]-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for (3R)-5-[(2S)-1-[[2-(cyclopropylamino)-1,3-benzothiazole-6-carbonyl]amino]-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is C[C@](O)(CNC(=O)c1ccc2nc(NC3CC3)sc2c1)c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@]2(C)C(N)=O.

What is the InChIKey of (3R)-5-[(2S)-1-[[2-(cyclopropylamino)-1,3-benzothiazole-6-carbonyl]amino]-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The InChIKey is ITUREPOTAGPRJG-VMPREFPWSA-N. The full InChI is InChI=1S/C29H28FN5O4S/c1-28(26(31)37)14-39-24-19(28)12-22(35-23(24)15-3-6-17(30)7-4-15)29(2,38)13-32-25(36)16-5-10-20-21(11-16)40-27(34-20)33-18-8-9-18/h3-7,10-12,18,38H,8-9,13-14H2,1-2H3,(H2,31,37)(H,32,36)(H,33,34)/t28-,29-/m0/s1.

What are the key properties of (3R)-5-[(2S)-1-[[2-(cyclopropylamino)-1,3-benzothiazole-6-carbonyl]amino]-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

(3R)-5-[(2S)-1-[[2-(cyclopropylamino)-1,3-benzothiazole-6-carbonyl]amino]-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 561.64 g/mol, XLogP of 3.84, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[(2S)-1-[[2-(cyclopropylamino)-1,3-benzothiazole-6-carbonyl]amino]-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 167593815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).