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

C23H29F3N4O2S — CID 168906956

IUPAC7-[(1S,3S)-3-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCC(C)n1nc(-c2cncc(C(F)(F)F)c2)cc1[C@H]1CC[C@H](N2CCC3(C2)CS(=O)(=O)C3)C1
InChIInChI=1S/C23H29F3N4O2S/c1-15(2)30-21(9-20(28-30)17-7-18(11-27-10-17)23(24,25)26)16-3-4-19(8-16)29-6-5-22(12-29)13-33(31,32)14-22/h7,9-11,15-16,19H,3-6,8,12-14H2,1-2H3/t16-,19-/m0/s1
InChIKeyOMKKJZHLVORLNY-LPHOPBHVSA-N
MW482.57 g/mol
LogP4.30
Rot. Bonds4

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

7-[(1S,3S)-3-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168906956) has the molecular formula C23H29F3N4O2S and a molecular weight of 482.57 g/mol. Its IUPAC name is 7-[(1S,3S)-3-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[(1S,3S)-3-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168906956
Molecular FormulaC23H29F3N4O2S
Molecular Weight482.57 g/mol
Exact Mass482.20
IUPAC Name7-[(1S,3S)-3-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCC(C)n1nc(-c2cncc(C(F)(F)F)c2)cc1[C@H]1CC[C@H](N2CCC3(C2)CS(=O)(=O)C3)C1
InChIInChI=1S/C23H29F3N4O2S/c1-15(2)30-21(9-20(28-30)17-7-18(11-27-10-17)23(24,25)26)16-3-4-19(8-16)29-6-5-22(12-29)13-33(31,32)14-22/h7,9-11,15-16,19H,3-6,8,12-14H2,1-2H3/t16-,19-/m0/s1
InChIKeyOMKKJZHLVORLNY-LPHOPBHVSA-N
XLogP4.30
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,3S)-3-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[(1S,3S)-3-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168906956) is 7-[(1S,3S)-3-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[(1S,3S)-3-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[(1S,3S)-3-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is CC(C)n1nc(-c2cncc(C(F)(F)F)c2)cc1[C@H]1CC[C@H](N2CCC3(C2)CS(=O)(=O)C3)C1.
What is the InChIKey of 7-[(1S,3S)-3-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is OMKKJZHLVORLNY-LPHOPBHVSA-N. The full InChI is InChI=1S/C23H29F3N4O2S/c1-15(2)30-21(9-20(28-30)17-7-18(11-27-10-17)23(24,25)26)16-3-4-19(8-16)29-6-5-22(12-29)13-33(31,32)14-22/h7,9-11,15-16,19H,3-6,8,12-14H2,1-2H3/t16-,19-/m0/s1.
What are the key properties of 7-[(1S,3S)-3-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[(1S,3S)-3-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 482.57 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,3S)-3-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168906956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).