2-[2-(difluoromethyl)-4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;2-[2-(difluoromethyl)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide

C47H42F4N6O8S2 — CID 160560147

About 2-[2-(difluoromethyl)-4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;2-[2-(difluoromethyl)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide

2-[2-(difluoromethyl)-4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;2-[2-(difluoromethyl)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide (PubChem CID 160560147) has the molecular formula C47H42F4N6O8S2 and a molecular weight of 959.01 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;2-[2-(difluoromethyl)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(difluoromethyl)-4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;2-[2-(difluoromethyl)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide
• PubChem CID: 160560147
• Molecular Formula: C47H42F4N6O8S2
• Molecular Weight: 959.01 g/mol
• Exact Mass: 958.24
• IUPAC Name: 2-[2-(difluoromethyl)-4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;2-[2-(difluoromethyl)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide
• SMILES: CC1(C)OC[C@H](COc2ccc(C3=Nc4c(cccc4C(=O)Nc4nccs4)C3)c(C(F)F)c2)O1.O=C(Nc1nccs1)c1cccc2c1N=C(c1ccc(OC[C@H](O)CO)cc1C(F)F)C2
• InChI: InChI=1S/C25H23F2N3O4S.C22H19F2N3O4S/c1-25(2)33-13-16(34-25)12-32-15-6-7-17(19(11-15)22(26)27)20-10-14-4-3-5-18(21(14)29-20)23(31)30-24-28-8-9-35-24;23-20(24)17-9-14(31-11-13(29)10-28)4-5-15(17)18-8-12-2-1-3-16(19(12)26-18)21(30)27-22-25-6-7-32-22/h3-9,11,16,22H,10,12-13H2,1-2H3,(H,28,30,31);1-7,9,13,20,28-29H,8,10-11H2,(H,25,27,30)/t16-;13-/m01/s1
• InChIKey: QZEUVWNXSORXDX-CEICOAIMSA-N
• XLogP: 9.28
• TPSA: 186.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.01
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;2-[2-(difluoromethyl)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide?

The IUPAC name of 2-[2-(difluoromethyl)-4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;2-[2-(difluoromethyl)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide (CID 160560147) is 2-[2-(difluoromethyl)-4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;2-[2-(difluoromethyl)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide.

What is the SMILES notation for 2-[2-(difluoromethyl)-4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;2-[2-(difluoromethyl)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide?

The canonical SMILES for 2-[2-(difluoromethyl)-4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;2-[2-(difluoromethyl)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide is CC1(C)OC[C@H](COc2ccc(C3=Nc4c(cccc4C(=O)Nc4nccs4)C3)c(C(F)F)c2)O1.O=C(Nc1nccs1)c1cccc2c1N=C(c1ccc(OC[C@H](O)CO)cc1C(F)F)C2.

What is the InChIKey of 2-[2-(difluoromethyl)-4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;2-[2-(difluoromethyl)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide?

The InChIKey is QZEUVWNXSORXDX-CEICOAIMSA-N. The full InChI is InChI=1S/C25H23F2N3O4S.C22H19F2N3O4S/c1-25(2)33-13-16(34-25)12-32-15-6-7-17(19(11-15)22(26)27)20-10-14-4-3-5-18(21(14)29-20)23(31)30-24-28-8-9-35-24;23-20(24)17-9-14(31-11-13(29)10-28)4-5-15(17)18-8-12-2-1-3-16(19(12)26-18)21(30)27-22-25-6-7-32-22/h3-9,11,16,22H,10,12-13H2,1-2H3,(H,28,30,31);1-7,9,13,20,28-29H,8,10-11H2,(H,25,27,30)/t16-;13-/m01/s1.

What are the key properties of 2-[2-(difluoromethyl)-4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;2-[2-(difluoromethyl)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide?

2-[2-(difluoromethyl)-4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;2-[2-(difluoromethyl)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide has a molecular weight of 959.01 g/mol, XLogP of 9.28, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(difluoromethyl)-4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;2-[2-(difluoromethyl)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide is sourced from PubChem (CID 160560147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).