3-(cyclopropylmethyl)-1-[5-[2-(3-fluoro-5,6-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one

C28H35FN4O — CID 123960895

About 3-(cyclopropylmethyl)-1-[5-[2-(3-fluoro-5,6-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one

3-(cyclopropylmethyl)-1-[5-[2-(3-fluoro-5,6-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one (PubChem CID 123960895) has the molecular formula C28H35FN4O and a molecular weight of 462.61 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-1-[5-[2-(3-fluoro-5,6-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one.

Molecular Properties

• Compound Name: 3-(cyclopropylmethyl)-1-[5-[2-(3-fluoro-5,6-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one
• PubChem CID: 123960895
• Molecular Formula: C28H35FN4O
• Molecular Weight: 462.61 g/mol
• Exact Mass: 462.28
• IUPAC Name: 3-(cyclopropylmethyl)-1-[5-[2-(3-fluoro-5,6-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one
• SMILES: CCC(CC(=O)c1cnn2ccc(N3CCCC3C3=CC(F)=CC(C)C(C)=C3)nc12)CC1CC1
• InChI: InChI=1S/C28H35FN4O/c1-4-20(14-21-7-8-21)15-26(34)24-17-30-33-11-9-27(31-28(24)33)32-10-5-6-25(32)22-12-18(2)19(3)13-23(29)16-22/h9,11-13,16-17,19-21,25H,4-8,10,14-15H2,1-3H3
• InChIKey: NJUXJSFJDRRUFN-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 50.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.61
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-1-[5-[2-(3-fluoro-5,6-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one?

The IUPAC name of 3-(cyclopropylmethyl)-1-[5-[2-(3-fluoro-5,6-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one (CID 123960895) is 3-(cyclopropylmethyl)-1-[5-[2-(3-fluoro-5,6-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one.

What is the SMILES notation for 3-(cyclopropylmethyl)-1-[5-[2-(3-fluoro-5,6-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one?

The canonical SMILES for 3-(cyclopropylmethyl)-1-[5-[2-(3-fluoro-5,6-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one is CCC(CC(=O)c1cnn2ccc(N3CCCC3C3=CC(F)=CC(C)C(C)=C3)nc12)CC1CC1.

What is the InChIKey of 3-(cyclopropylmethyl)-1-[5-[2-(3-fluoro-5,6-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one?

The InChIKey is NJUXJSFJDRRUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O/c1-4-20(14-21-7-8-21)15-26(34)24-17-30-33-11-9-27(31-28(24)33)32-10-5-6-25(32)22-12-18(2)19(3)13-23(29)16-22/h9,11-13,16-17,19-21,25H,4-8,10,14-15H2,1-3H3.

What are the key properties of 3-(cyclopropylmethyl)-1-[5-[2-(3-fluoro-5,6-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one?

3-(cyclopropylmethyl)-1-[5-[2-(3-fluoro-5,6-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one has a molecular weight of 462.61 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopropylmethyl)-1-[5-[2-(3-fluoro-5,6-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one is sourced from PubChem (CID 123960895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).