4-(4-amino-3,3-difluoropyrrolidine-1-carbonyl)-5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C28H24F5N7O3 — CID 118336541

About 4-(4-amino-3,3-difluoropyrrolidine-1-carbonyl)-5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-(4-amino-3,3-difluoropyrrolidine-1-carbonyl)-5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 118336541) has the molecular formula C28H24F5N7O3 and a molecular weight of 601.54 g/mol. Its IUPAC name is 4-(4-amino-3,3-difluoropyrrolidine-1-carbonyl)-5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-(4-amino-3,3-difluoropyrrolidine-1-carbonyl)-5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 118336541
• Molecular Formula: C28H24F5N7O3
• Molecular Weight: 601.54 g/mol
• Exact Mass: 601.19
• IUPAC Name: 4-(4-amino-3,3-difluoropyrrolidine-1-carbonyl)-5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: Cc1nc2c(OCc3c(F)ccc(F)c3F)cccn2c1-c1nc2c(c(C(=O)N3CC(N)C(F)(F)C3)n1)C(C)(C)C(=O)N2
• InChI: InChI=1S/C28H24F5N7O3/c1-12-21(40-8-4-5-16(24(40)35-12)43-10-13-14(29)6-7-15(30)19(13)31)23-36-20(18-22(37-23)38-26(42)27(18,2)3)25(41)39-9-17(34)28(32,33)11-39/h4-8,17H,9-11,34H2,1-3H3,(H,36,37,38,42)
• InChIKey: UFOYUXCCAFLECU-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 127.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.54
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3,3-difluoropyrrolidine-1-carbonyl)-5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-(4-amino-3,3-difluoropyrrolidine-1-carbonyl)-5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 118336541) is 4-(4-amino-3,3-difluoropyrrolidine-1-carbonyl)-5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-(4-amino-3,3-difluoropyrrolidine-1-carbonyl)-5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-(4-amino-3,3-difluoropyrrolidine-1-carbonyl)-5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc2c(OCc3c(F)ccc(F)c3F)cccn2c1-c1nc2c(c(C(=O)N3CC(N)C(F)(F)C3)n1)C(C)(C)C(=O)N2.

What is the InChIKey of 4-(4-amino-3,3-difluoropyrrolidine-1-carbonyl)-5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is UFOYUXCCAFLECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F5N7O3/c1-12-21(40-8-4-5-16(24(40)35-12)43-10-13-14(29)6-7-15(30)19(13)31)23-36-20(18-22(37-23)38-26(42)27(18,2)3)25(41)39-9-17(34)28(32,33)11-39/h4-8,17H,9-11,34H2,1-3H3,(H,36,37,38,42).

What are the key properties of 4-(4-amino-3,3-difluoropyrrolidine-1-carbonyl)-5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

4-(4-amino-3,3-difluoropyrrolidine-1-carbonyl)-5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 601.54 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-amino-3,3-difluoropyrrolidine-1-carbonyl)-5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 118336541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).