2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]indazole-6-carboxamide

C25H30F3N5O3S — CID 138670760

About 2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]indazole-6-carboxamide

2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]indazole-6-carboxamide (PubChem CID 138670760) has the molecular formula C25H30F3N5O3S and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]indazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]indazole-6-carboxamide
• PubChem CID: 138670760
• Molecular Formula: C25H30F3N5O3S
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.20
• IUPAC Name: 2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]indazole-6-carboxamide
• SMILES: Cn1cc2ccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5nc(OCC(F)(F)F)sc5CC4)OC3)cc2n1
• InChI: InChI=1S/C25H30F3N5O3S/c1-32-13-17-3-2-16(12-21(17)31-32)23(34)29-18-4-5-19(35-14-18)6-9-33-10-7-20-22(8-11-33)37-24(30-20)36-15-25(26,27)28/h2-3,12-13,18-19H,4-11,14-15H2,1H3,(H,29,34)/t18-,19+/m0/s1
• InChIKey: XQKMAIMGVDDLCN-RBUKOAKNSA-N
• XLogP: 3.74
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]indazole-6-carboxamide?

The IUPAC name of 2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]indazole-6-carboxamide (CID 138670760) is 2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]indazole-6-carboxamide.

What is the SMILES notation for 2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]indazole-6-carboxamide?

The canonical SMILES for 2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]indazole-6-carboxamide is Cn1cc2ccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5nc(OCC(F)(F)F)sc5CC4)OC3)cc2n1.

What is the InChIKey of 2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]indazole-6-carboxamide?

The InChIKey is XQKMAIMGVDDLCN-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H30F3N5O3S/c1-32-13-17-3-2-16(12-21(17)31-32)23(34)29-18-4-5-19(35-14-18)6-9-33-10-7-20-22(8-11-33)37-24(30-20)36-15-25(26,27)28/h2-3,12-13,18-19H,4-11,14-15H2,1H3,(H,29,34)/t18-,19+/m0/s1.

What are the key properties of 2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]indazole-6-carboxamide?

2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]indazole-6-carboxamide has a molecular weight of 537.61 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]indazole-6-carboxamide is sourced from PubChem (CID 138670760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).