6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid

C30H36F3N5O4 — CID 138733642

About 6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid

6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (PubChem CID 138733642) has the molecular formula C30H36F3N5O4 and a molecular weight of 587.64 g/mol. Its IUPAC name is 6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

Molecular Properties

• Compound Name: 6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
• PubChem CID: 138733642
• Molecular Formula: C30H36F3N5O4
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.27
• IUPAC Name: 6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
• SMILES: Cc1c(C(=O)O)cc2c(-c3ccnc4c3CCN4C(=O)OC(C)(C)C)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C30H36F3N5O4/c1-18-23(27(39)40)16-24-21(20-6-9-34-26-22(20)8-11-38(26)28(41)42-29(3,4)5)7-10-37(24)25(18)19(2)36-14-12-35(13-15-36)17-30(31,32)33/h6-7,9-10,16,19H,8,11-15,17H2,1-5H3,(H,39,40)
• InChIKey: MMACDJYGIDQRPH-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 90.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?

The IUPAC name of 6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (CID 138733642) is 6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

What is the SMILES notation for 6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?

The canonical SMILES for 6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is Cc1c(C(=O)O)cc2c(-c3ccnc4c3CCN4C(=O)OC(C)(C)C)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1.

What is the InChIKey of 6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?

The InChIKey is MMACDJYGIDQRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N5O4/c1-18-23(27(39)40)16-24-21(20-6-9-34-26-22(20)8-11-38(26)28(41)42-29(3,4)5)7-10-37(24)25(18)19(2)36-14-12-35(13-15-36)17-30(31,32)33/h6-7,9-10,16,19H,8,11-15,17H2,1-5H3,(H,39,40).

What are the key properties of 6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?

6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid has a molecular weight of 587.64 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is sourced from PubChem (CID 138733642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).