2-[(3S)-1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one

C19H17F3N6O2 — CID 136763974

About 2-[(3S)-1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one

2-[(3S)-1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one (PubChem CID 136763974) has the molecular formula C19H17F3N6O2 and a molecular weight of 418.38 g/mol. Its IUPAC name is 2-[(3S)-1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[(3S)-1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
• PubChem CID: 136763974
• Molecular Formula: C19H17F3N6O2
• Molecular Weight: 418.38 g/mol
• Exact Mass: 418.14
• IUPAC Name: 2-[(3S)-1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
• SMILES: Cn1nc(C(=O)N2CC[C@H](c3nc(-c4cccnc4)cc(=O)[nH]3)C2)cc1C(F)(F)F
• InChI: InChI=1S/C19H17F3N6O2/c1-27-15(19(20,21)22)7-14(26-27)18(30)28-6-4-12(10-28)17-24-13(8-16(29)25-17)11-3-2-5-23-9-11/h2-3,5,7-9,12H,4,6,10H2,1H3,(H,24,25,29)/t12-/m0/s1
• InChIKey: DYCJFMILWRXTAG-LBPRGKRZSA-N
• XLogP: 2.21
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.38
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one?

The IUPAC name of 2-[(3S)-1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one (CID 136763974) is 2-[(3S)-1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one.

What is the SMILES notation for 2-[(3S)-1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one?

The canonical SMILES for 2-[(3S)-1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one is Cn1nc(C(=O)N2CC[C@H](c3nc(-c4cccnc4)cc(=O)[nH]3)C2)cc1C(F)(F)F.

What is the InChIKey of 2-[(3S)-1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one?

The InChIKey is DYCJFMILWRXTAG-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17F3N6O2/c1-27-15(19(20,21)22)7-14(26-27)18(30)28-6-4-12(10-28)17-24-13(8-16(29)25-17)11-3-2-5-23-9-11/h2-3,5,7-9,12H,4,6,10H2,1H3,(H,24,25,29)/t12-/m0/s1.

What are the key properties of 2-[(3S)-1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one?

2-[(3S)-1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one has a molecular weight of 418.38 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136763974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).