N-[(1S,2S)-1-(3,4-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide

C27H21F3N4O2S — CID 66812790

About N-[(1S,2S)-1-(3,4-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide

N-[(1S,2S)-1-(3,4-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide (PubChem CID 66812790) has the molecular formula C27H21F3N4O2S and a molecular weight of 522.55 g/mol. Its IUPAC name is N-[(1S,2S)-1-(3,4-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-1-(3,4-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide
• PubChem CID: 66812790
• Molecular Formula: C27H21F3N4O2S
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.13
• IUPAC Name: N-[(1S,2S)-1-(3,4-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide
• SMILES: Cc1cnc(C(=O)N[C@@H](C)[C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)c2ccc(F)c(F)c2)s1
• InChI: InChI=1S/C27H21F3N4O2S/c1-15-13-31-27(37-15)26(35)33-16(2)25(17-3-9-22(29)23(30)12-17)36-21-8-10-24-18(11-21)14-32-34(24)20-6-4-19(28)5-7-20/h3-14,16,25H,1-2H3,(H,33,35)/t16-,25+/m0/s1
• InChIKey: TWRWVEDJNXMWMG-IVCQMTBJSA-N
• XLogP: 6.15
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(3,4-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[(1S,2S)-1-(3,4-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide (CID 66812790) is N-[(1S,2S)-1-(3,4-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-[(1S,2S)-1-(3,4-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[(1S,2S)-1-(3,4-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide is Cc1cnc(C(=O)N[C@@H](C)[C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)c2ccc(F)c(F)c2)s1.

What is the InChIKey of N-[(1S,2S)-1-(3,4-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide?

The InChIKey is TWRWVEDJNXMWMG-IVCQMTBJSA-N. The full InChI is InChI=1S/C27H21F3N4O2S/c1-15-13-31-27(37-15)26(35)33-16(2)25(17-3-9-22(29)23(30)12-17)36-21-8-10-24-18(11-21)14-32-34(24)20-6-4-19(28)5-7-20/h3-14,16,25H,1-2H3,(H,33,35)/t16-,25+/m0/s1.

What are the key properties of N-[(1S,2S)-1-(3,4-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide?

N-[(1S,2S)-1-(3,4-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 522.55 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-1-(3,4-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 66812790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).