tert-butyl N-[1-[2-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]pyrrolidin-3-yl]carbamate

C31H35F2N7O4 — CID 162383943

About tert-butyl N-[1-[2-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[2-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]pyrrolidin-3-yl]carbamate (PubChem CID 162383943) has the molecular formula C31H35F2N7O4 and a molecular weight of 607.66 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 162383943
• Molecular Formula: C31H35F2N7O4
• Molecular Weight: 607.66 g/mol
• Exact Mass: 607.27
• IUPAC Name: tert-butyl N-[1-[2-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]pyrrolidin-3-yl]carbamate
• SMILES: Cc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1NC(=O)CN1CCC(NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C31H35F2N7O4/c1-19-15-21(7-10-24(19)38-26(41)18-39-13-11-22(17-39)37-30(42)44-31(2,3)4)36-27-28-35-16-25(40(28)14-12-34-27)20-5-8-23(9-6-20)43-29(32)33/h5-10,12,14-16,22,29H,11,13,17-18H2,1-4H3,(H,34,36)(H,37,42)(H,38,41)
• InChIKey: MDSCLIGQAJOWLI-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 122.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.66
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]pyrrolidin-3-yl]carbamate (CID 162383943) is tert-butyl N-[1-[2-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]pyrrolidin-3-yl]carbamate is Cc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1NC(=O)CN1CCC(NC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[1-[2-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]pyrrolidin-3-yl]carbamate?

The InChIKey is MDSCLIGQAJOWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N7O4/c1-19-15-21(7-10-24(19)38-26(41)18-39-13-11-22(17-39)37-30(42)44-31(2,3)4)36-27-28-35-16-25(40(28)14-12-34-27)20-5-8-23(9-6-20)43-29(32)33/h5-10,12,14-16,22,29H,11,13,17-18H2,1-4H3,(H,34,36)(H,37,42)(H,38,41).

What are the key properties of tert-butyl N-[1-[2-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[1-[2-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 607.66 g/mol, XLogP of 5.59, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 162383943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).