tert-butyl N-methyl-N-[5-(trifluoromethyl)-2-[[4-(1,3,3-trimethyl-2-oxopyrrolo[2,3-c]pyridin-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]carbamate

C25H27F3N6O3S — CID 169004091

About tert-butyl N-methyl-N-[5-(trifluoromethyl)-2-[[4-(1,3,3-trimethyl-2-oxopyrrolo[2,3-c]pyridin-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]carbamate

tert-butyl N-methyl-N-[5-(trifluoromethyl)-2-[[4-(1,3,3-trimethyl-2-oxopyrrolo[2,3-c]pyridin-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]carbamate (PubChem CID 169004091) has the molecular formula C25H27F3N6O3S and a molecular weight of 548.59 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[5-(trifluoromethyl)-2-[[4-(1,3,3-trimethyl-2-oxopyrrolo[2,3-c]pyridin-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[5-(trifluoromethyl)-2-[[4-(1,3,3-trimethyl-2-oxopyrrolo[2,3-c]pyridin-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]carbamate
• PubChem CID: 169004091
• Molecular Formula: C25H27F3N6O3S
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.18
• IUPAC Name: tert-butyl N-methyl-N-[5-(trifluoromethyl)-2-[[4-(1,3,3-trimethyl-2-oxopyrrolo[2,3-c]pyridin-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]carbamate
• SMILES: CN1C(=O)C(C)(C)c2cc(-c3csc(Nc4ncc(C(F)(F)F)cc4N(C)C(=O)OC(C)(C)C)n3)ncc21
• InChI: InChI=1S/C25H27F3N6O3S/c1-23(2,3)37-22(36)34(7)17-8-13(25(26,27)28)10-30-19(17)32-21-31-16(12-38-21)15-9-14-18(11-29-15)33(6)20(35)24(14,4)5/h8-12H,1-7H3,(H,30,31,32)
• InChIKey: FJRXQYUWKMOTEX-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[5-(trifluoromethyl)-2-[[4-(1,3,3-trimethyl-2-oxopyrrolo[2,3-c]pyridin-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[5-(trifluoromethyl)-2-[[4-(1,3,3-trimethyl-2-oxopyrrolo[2,3-c]pyridin-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]carbamate (CID 169004091) is tert-butyl N-methyl-N-[5-(trifluoromethyl)-2-[[4-(1,3,3-trimethyl-2-oxopyrrolo[2,3-c]pyridin-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[5-(trifluoromethyl)-2-[[4-(1,3,3-trimethyl-2-oxopyrrolo[2,3-c]pyridin-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[5-(trifluoromethyl)-2-[[4-(1,3,3-trimethyl-2-oxopyrrolo[2,3-c]pyridin-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]carbamate is CN1C(=O)C(C)(C)c2cc(-c3csc(Nc4ncc(C(F)(F)F)cc4N(C)C(=O)OC(C)(C)C)n3)ncc21.

What is the InChIKey of tert-butyl N-methyl-N-[5-(trifluoromethyl)-2-[[4-(1,3,3-trimethyl-2-oxopyrrolo[2,3-c]pyridin-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]carbamate?

The InChIKey is FJRXQYUWKMOTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3S/c1-23(2,3)37-22(36)34(7)17-8-13(25(26,27)28)10-30-19(17)32-21-31-16(12-38-21)15-9-14-18(11-29-15)33(6)20(35)24(14,4)5/h8-12H,1-7H3,(H,30,31,32).

What are the key properties of tert-butyl N-methyl-N-[5-(trifluoromethyl)-2-[[4-(1,3,3-trimethyl-2-oxopyrrolo[2,3-c]pyridin-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]carbamate?

tert-butyl N-methyl-N-[5-(trifluoromethyl)-2-[[4-(1,3,3-trimethyl-2-oxopyrrolo[2,3-c]pyridin-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]carbamate has a molecular weight of 548.59 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[5-(trifluoromethyl)-2-[[4-(1,3,3-trimethyl-2-oxopyrrolo[2,3-c]pyridin-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]carbamate is sourced from PubChem (CID 169004091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).