[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

C19H21F3N8O — CID 170636310

IUPAC[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
SMILESO=C(N1CCC(c2ncn[nH]2)C1)N1CC(C23CC2(Nc2cnc(C(F)(F)F)cn2)C3)C1
InChIInChI=1S/C19H21F3N8O/c20-19(21,22)13-3-24-14(4-23-13)27-18-8-17(18,9-18)12-6-30(7-12)16(31)29-2-1-11(5-29)15-25-10-26-28-15/h3-4,10-12H,1-2,5-9H2,(H,24,27)(H,25,26,28)
InChIKeyOAJYLKQNDQIMAF-UHFFFAOYSA-N
MW434.43 g/mol
LogP2.10
Rot. Bonds4

About [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

[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 (PubChem CID 170636310) has the molecular formula C19H21F3N8O and a molecular weight of 434.43 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID170636310
Molecular FormulaC19H21F3N8O
Molecular Weight434.43 g/mol
Exact Mass434.18
IUPAC Name[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
SMILESO=C(N1CCC(c2ncn[nH]2)C1)N1CC(C23CC2(Nc2cnc(C(F)(F)F)cn2)C3)C1
InChIInChI=1S/C19H21F3N8O/c20-19(21,22)13-3-24-14(4-23-13)27-18-8-17(18,9-18)12-6-30(7-12)16(31)29-2-1-11(5-29)15-25-10-26-28-15/h3-4,10-12H,1-2,5-9H2,(H,24,27)(H,25,26,28)
InChIKeyOAJYLKQNDQIMAF-UHFFFAOYSA-N
XLogP2.10
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(N1CCC(c2ncn[nH]2)C1)N1CC(C23CC2(Nc2cnc(C(F)(F)F)cn2)C3)C1.
What is the InChIKey of [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?
The InChIKey is OAJYLKQNDQIMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N8O/c20-19(21,22)13-3-24-14(4-23-13)27-18-8-17(18,9-18)12-6-30(7-12)16(31)29-2-1-11(5-29)15-25-10-26-28-15/h3-4,10-12H,1-2,5-9H2,(H,24,27)(H,25,26,28).
What are the key properties of [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?
[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 has a molecular weight of 434.43 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 170636310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).