[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]methanone

C20H25F3N8O — CID 175975215

IUPAC[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]methanone
SMILESO=C(N1CC[C@H](c2ncn[nH]2)C1)N1CC2(CCC(Nc3cnc(C(F)(F)F)cn3)CC2)C1
InChIInChI=1S/C20H25F3N8O/c21-20(22,23)15-7-25-16(8-24-15)28-14-1-4-19(5-2-14)10-31(11-19)18(32)30-6-3-13(9-30)17-26-12-27-29-17/h7-8,12-14H,1-6,9-11H2,(H,25,28)(H,26,27,29)/t13-/m0/s1
InChIKeyCMYDXPDDBOVGGI-ZDUSSCGKSA-N
MW450.47 g/mol
LogP2.88
Rot. Bonds3

About [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]methanone

[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]methanone (PubChem CID 175975215) has the molecular formula C20H25F3N8O and a molecular weight of 450.47 g/mol. Its IUPAC name is [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]methanone
PubChem CID175975215
Molecular FormulaC20H25F3N8O
Molecular Weight450.47 g/mol
Exact Mass450.21
IUPAC Name[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]methanone
SMILESO=C(N1CC[C@H](c2ncn[nH]2)C1)N1CC2(CCC(Nc3cnc(C(F)(F)F)cn3)CC2)C1
InChIInChI=1S/C20H25F3N8O/c21-20(22,23)15-7-25-16(8-24-15)28-14-1-4-19(5-2-14)10-31(11-19)18(32)30-6-3-13(9-30)17-26-12-27-29-17/h7-8,12-14H,1-6,9-11H2,(H,25,28)(H,26,27,29)/t13-/m0/s1
InChIKeyCMYDXPDDBOVGGI-ZDUSSCGKSA-N
XLogP2.88
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]methanone?
The IUPAC name of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]methanone (CID 175975215) is [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]methanone.
What is the SMILES notation for [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]methanone?
The canonical SMILES for [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]methanone is O=C(N1CC[C@H](c2ncn[nH]2)C1)N1CC2(CCC(Nc3cnc(C(F)(F)F)cn3)CC2)C1.
What is the InChIKey of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]methanone?
The InChIKey is CMYDXPDDBOVGGI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25F3N8O/c21-20(22,23)15-7-25-16(8-24-15)28-14-1-4-19(5-2-14)10-31(11-19)18(32)30-6-3-13(9-30)17-26-12-27-29-17/h7-8,12-14H,1-6,9-11H2,(H,25,28)(H,26,27,29)/t13-/m0/s1.
What are the key properties of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]methanone?
[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]methanone has a molecular weight of 450.47 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]methanone is sourced from PubChem (CID 175975215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).