1-tert-butyl-N-[[3-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide

C29H31F3N8O2 — CID 157047388

About 1-tert-butyl-N-[[3-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide

1-tert-butyl-N-[[3-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide (PubChem CID 157047388) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 1-tert-butyl-N-[[3-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[[3-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
• PubChem CID: 157047388
• Molecular Formula: C29H31F3N8O2
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.25
• IUPAC Name: 1-tert-butyl-N-[[3-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
• SMILES: CC(C)(C)n1ccc(C(=O)NCc2nc(-c3cc4c(NC5CCn6ccnc6C5)cccc4n3CC(F)(F)F)no2)c1
• InChI: InChI=1S/C29H31F3N8O2/c1-28(2,3)39-11-7-18(16-39)27(41)34-15-25-36-26(37-42-25)23-14-20-21(5-4-6-22(20)40(23)17-29(30,31)32)35-19-8-10-38-12-9-33-24(38)13-19/h4-7,9,11-12,14,16,19,35H,8,10,13,15,17H2,1-3H3,(H,34,41)
• InChIKey: UYTCXSQCIYAZDL-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 107.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[3-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide?

The IUPAC name of 1-tert-butyl-N-[[3-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide (CID 157047388) is 1-tert-butyl-N-[[3-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide.

What is the SMILES notation for 1-tert-butyl-N-[[3-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide?

The canonical SMILES for 1-tert-butyl-N-[[3-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide is CC(C)(C)n1ccc(C(=O)NCc2nc(-c3cc4c(NC5CCn6ccnc6C5)cccc4n3CC(F)(F)F)no2)c1.

What is the InChIKey of 1-tert-butyl-N-[[3-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide?

The InChIKey is UYTCXSQCIYAZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c1-28(2,3)39-11-7-18(16-39)27(41)34-15-25-36-26(37-42-25)23-14-20-21(5-4-6-22(20)40(23)17-29(30,31)32)35-19-8-10-38-12-9-33-24(38)13-19/h4-7,9,11-12,14,16,19,35H,8,10,13,15,17H2,1-3H3,(H,34,41).

What are the key properties of 1-tert-butyl-N-[[3-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide?

1-tert-butyl-N-[[3-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide has a molecular weight of 580.62 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[[3-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 157047388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).