(2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

C24H22F7N7O2 — CID 118362563

About (2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

(2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 118362563) has the molecular formula C24H22F7N7O2 and a molecular weight of 573.47 g/mol. Its IUPAC name is (2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

• Compound Name: (2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
• PubChem CID: 118362563
• Molecular Formula: C24H22F7N7O2
• Molecular Weight: 573.47 g/mol
• Exact Mass: 573.17
• IUPAC Name: (2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
• SMILES: O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccn(CC3CC3)n2)=C1c1nn[nH]n1
• InChI: InChI=1S/C24H22F7N7O2/c25-17-10-14(40-9-1-7-23(26,27)28)4-5-16(17)22(24(29,30)31)11-15(18-6-8-38(35-18)12-13-2-3-13)19(21(39)32-22)20-33-36-37-34-20/h4-6,8,10,13H,1-3,7,9,11-12H2,(H,32,39)(H,33,34,36,37)/t22-/m0/s1
• InChIKey: QUEJXKUYWMDCNQ-QFIPXVFZSA-N
• XLogP: 4.56
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.47
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The IUPAC name of (2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 118362563) is (2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

What is the SMILES notation for (2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The canonical SMILES for (2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccn(CC3CC3)n2)=C1c1nn[nH]n1.

What is the InChIKey of (2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The InChIKey is QUEJXKUYWMDCNQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22F7N7O2/c25-17-10-14(40-9-1-7-23(26,27)28)4-5-16(17)22(24(29,30)31)11-15(18-6-8-38(35-18)12-13-2-3-13)19(21(39)32-22)20-33-36-37-34-20/h4-6,8,10,13H,1-3,7,9,11-12H2,(H,32,39)(H,33,34,36,37)/t22-/m0/s1.

What are the key properties of (2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

(2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 573.47 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 118362563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).