1-N'-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide

C32H26F3N7O3 — CID 140694678

About 1-N'-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide

1-N'-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 140694678) has the molecular formula C32H26F3N7O3 and a molecular weight of 613.60 g/mol. Its IUPAC name is 1-N'-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 140694678
• Molecular Formula: C32H26F3N7O3
• Molecular Weight: 613.60 g/mol
• Exact Mass: 613.20
• IUPAC Name: 1-N'-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
• SMILES: Cn1c(-c2nc(N)ncc2C#Cc2cccc(NC(=O)C3(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)c2)cc2c1CCNC2=O
• InChI: InChI=1S/C32H26F3N7O3/c1-42-24-11-14-37-27(43)23(24)16-25(42)26-19(17-38-30(36)41-26)6-5-18-3-2-4-22(15-18)40-29(45)31(12-13-31)28(44)39-21-9-7-20(8-10-21)32(33,34)35/h2-4,7-10,15-17H,11-14H2,1H3,(H,37,43)(H,39,44)(H,40,45)(H2,36,38,41)
• InChIKey: MEMUWTHZDGUCNV-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 144.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.60
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide (CID 140694678) is 1-N'-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide is Cn1c(-c2nc(N)ncc2C#Cc2cccc(NC(=O)C3(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)c2)cc2c1CCNC2=O.

What is the InChIKey of 1-N'-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is MEMUWTHZDGUCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N7O3/c1-42-24-11-14-37-27(43)23(24)16-25(42)26-19(17-38-30(36)41-26)6-5-18-3-2-4-22(15-18)40-29(45)31(12-13-31)28(44)39-21-9-7-20(8-10-21)32(33,34)35/h2-4,7-10,15-17H,11-14H2,1H3,(H,37,43)(H,39,44)(H,40,45)(H2,36,38,41).

What are the key properties of 1-N'-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide?

1-N'-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 613.60 g/mol, XLogP of 4.13, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 140694678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).