[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone

C17H18F3N7O — CID 175974905

IUPAC[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone
SMILESO=C(N1CC[C@H](c2ncn[nH]2)C1)C12CC(Nc3cnc(C(F)(F)F)cn3)(C1)C2
InChIInChI=1S/C17H18F3N7O/c18-17(19,20)11-3-22-12(4-21-11)25-16-6-15(7-16,8-16)14(28)27-2-1-10(5-27)13-23-9-24-26-13/h3-4,9-10H,1-2,5-8H2,(H,22,25)(H,23,24,26)/t10-,15?,16?/m0/s1
InChIKeyGBALFLPRTLVEQD-CXPKIZLGSA-N
MW393.37 g/mol
LogP1.96
Rot. Bonds4

About [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone

[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone (PubChem CID 175974905) has the molecular formula C17H18F3N7O and a molecular weight of 393.37 g/mol. Its IUPAC name is [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone
PubChem CID175974905
Molecular FormulaC17H18F3N7O
Molecular Weight393.37 g/mol
Exact Mass393.15
IUPAC Name[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone
SMILESO=C(N1CC[C@H](c2ncn[nH]2)C1)C12CC(Nc3cnc(C(F)(F)F)cn3)(C1)C2
InChIInChI=1S/C17H18F3N7O/c18-17(19,20)11-3-22-12(4-21-11)25-16-6-15(7-16,8-16)14(28)27-2-1-10(5-27)13-23-9-24-26-13/h3-4,9-10H,1-2,5-8H2,(H,22,25)(H,23,24,26)/t10-,15?,16?/m0/s1
InChIKeyGBALFLPRTLVEQD-CXPKIZLGSA-N
XLogP1.96
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone with MolForge

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Related Compounds

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
CID 169104604
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 169104816
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone
CID 169105198
[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.0]butanyl]azetidin-1-yl]methanone
CID 170636310
[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 175974981
[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
CID 175974986
[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cuban-1-yl]methanone
CID 175975003
[(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
1H-1,2,4-triazol-5-yl-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
CID 100668453
1H-1,2,4-triazol-5-yl-[(3R)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
CID 100668464
1H-1,2,4-triazol-5-yl-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
CID 128963911
[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 154756866

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone?
The IUPAC name of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone (CID 175974905) is [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone.
What is the SMILES notation for [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone?
The canonical SMILES for [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone is O=C(N1CC[C@H](c2ncn[nH]2)C1)C12CC(Nc3cnc(C(F)(F)F)cn3)(C1)C2.
What is the InChIKey of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone?
The InChIKey is GBALFLPRTLVEQD-CXPKIZLGSA-N. The full InChI is InChI=1S/C17H18F3N7O/c18-17(19,20)11-3-22-12(4-21-11)25-16-6-15(7-16,8-16)14(28)27-2-1-10(5-27)13-23-9-24-26-13/h3-4,9-10H,1-2,5-8H2,(H,22,25)(H,23,24,26)/t10-,15?,16?/m0/s1.
What are the key properties of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone?
[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone has a molecular weight of 393.37 g/mol, XLogP of 1.96, 4 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]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone is sourced from PubChem (CID 175974905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).