7-[(1R,3S,4R)-3-methyl-4-[1-propan-2-yl-3-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C24H31F3N4O2S — CID 174065785

About 7-[(1R,3S,4R)-3-methyl-4-[1-propan-2-yl-3-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[(1R,3S,4R)-3-methyl-4-[1-propan-2-yl-3-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 174065785) has the molecular formula C24H31F3N4O2S and a molecular weight of 496.60 g/mol. Its IUPAC name is 7-[(1R,3S,4R)-3-methyl-4-[1-propan-2-yl-3-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

• Compound Name: 7-[(1R,3S,4R)-3-methyl-4-[1-propan-2-yl-3-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
• PubChem CID: 174065785
• Molecular Formula: C24H31F3N4O2S
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.21
• IUPAC Name: 7-[(1R,3S,4R)-3-methyl-4-[1-propan-2-yl-3-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
• SMILES: CC(C)n1nc(-c2cc(C(F)(F)F)ccn2)cc1[C@@H]1C[C@H](N2CCC3(C2)CS(=O)(=O)C3)C[C@@H]1C
• InChI: InChI=1S/C24H31F3N4O2S/c1-15(2)31-22(11-21(29-31)20-9-17(4-6-28-20)24(25,26)27)19-10-18(8-16(19)3)30-7-5-23(12-30)13-34(32,33)14-23/h4,6,9,11,15-16,18-19H,5,7-8,10,12-14H2,1-3H3/t16-,18+,19+/m0/s1
• InChIKey: PXLLBIUHFBDMBO-QXAKKESOSA-N
• XLogP: 4.55
• TPSA: 68.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,3S,4R)-3-methyl-4-[1-propan-2-yl-3-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?

The IUPAC name of 7-[(1R,3S,4R)-3-methyl-4-[1-propan-2-yl-3-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 174065785) is 7-[(1R,3S,4R)-3-methyl-4-[1-propan-2-yl-3-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

What is the SMILES notation for 7-[(1R,3S,4R)-3-methyl-4-[1-propan-2-yl-3-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?

The canonical SMILES for 7-[(1R,3S,4R)-3-methyl-4-[1-propan-2-yl-3-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is CC(C)n1nc(-c2cc(C(F)(F)F)ccn2)cc1[C@@H]1C[C@H](N2CCC3(C2)CS(=O)(=O)C3)C[C@@H]1C.

What is the InChIKey of 7-[(1R,3S,4R)-3-methyl-4-[1-propan-2-yl-3-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?

The InChIKey is PXLLBIUHFBDMBO-QXAKKESOSA-N. The full InChI is InChI=1S/C24H31F3N4O2S/c1-15(2)31-22(11-21(29-31)20-9-17(4-6-28-20)24(25,26)27)19-10-18(8-16(19)3)30-7-5-23(12-30)13-34(32,33)14-23/h4,6,9,11,15-16,18-19H,5,7-8,10,12-14H2,1-3H3/t16-,18+,19+/m0/s1.

What are the key properties of 7-[(1R,3S,4R)-3-methyl-4-[1-propan-2-yl-3-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?

7-[(1R,3S,4R)-3-methyl-4-[1-propan-2-yl-3-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 496.60 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,3S,4R)-3-methyl-4-[1-propan-2-yl-3-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 174065785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).