3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[4-methyl-5-[(Z)-3-methylpent-1-enyl]-1,2,4-triazol-3-yl]methyl]quinoline

C25H27F2N7 — CID 70645326

IUPAC3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[4-methyl-5-[(Z)-3-methylpent-1-enyl]-1,2,4-triazol-3-yl]methyl]quinoline
SMILESCCC(C)/C=C\c1nnc(Cc2c(F)cc3ncc(-c4cnn(C5CNC5)c4)cc3c2F)n1C
InChIInChI=1S/C25H27F2N7/c1-4-15(2)5-6-23-31-32-24(33(23)3)8-19-21(26)9-22-20(25(19)27)7-16(10-29-22)17-11-30-34(14-17)18-12-28-13-18/h5-7,9-11,14-15,18,28H,4,8,12-13H2,1-3H3/b6-5-
InChIKeyBIHAWWANRFAKBF-WAYWQWQTSA-N
MW463.54 g/mol
LogP4.30
Rot. Bonds7

About 3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[4-methyl-5-[(Z)-3-methylpent-1-enyl]-1,2,4-triazol-3-yl]methyl]quinoline

3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[4-methyl-5-[(Z)-3-methylpent-1-enyl]-1,2,4-triazol-3-yl]methyl]quinoline (PubChem CID 70645326) has the molecular formula C25H27F2N7 and a molecular weight of 463.54 g/mol. Its IUPAC name is 3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[4-methyl-5-[(Z)-3-methylpent-1-enyl]-1,2,4-triazol-3-yl]methyl]quinoline.

Molecular Properties

Compound Name3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[4-methyl-5-[(Z)-3-methylpent-1-enyl]-1,2,4-triazol-3-yl]methyl]quinoline
PubChem CID70645326
Molecular FormulaC25H27F2N7
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[4-methyl-5-[(Z)-3-methylpent-1-enyl]-1,2,4-triazol-3-yl]methyl]quinoline
SMILESCCC(C)/C=C\c1nnc(Cc2c(F)cc3ncc(-c4cnn(C5CNC5)c4)cc3c2F)n1C
InChIInChI=1S/C25H27F2N7/c1-4-15(2)5-6-23-31-32-24(33(23)3)8-19-21(26)9-22-20(25(19)27)7-16(10-29-22)17-11-30-34(14-17)18-12-28-13-18/h5-7,9-11,14-15,18,28H,4,8,12-13H2,1-3H3/b6-5-
InChIKeyBIHAWWANRFAKBF-WAYWQWQTSA-N
XLogP4.30
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[4-methyl-5-[(Z)-3-methylpent-1-enyl]-1,2,4-triazol-3-yl]methyl]quinoline?
The IUPAC name of 3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[4-methyl-5-[(Z)-3-methylpent-1-enyl]-1,2,4-triazol-3-yl]methyl]quinoline (CID 70645326) is 3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[4-methyl-5-[(Z)-3-methylpent-1-enyl]-1,2,4-triazol-3-yl]methyl]quinoline.
What is the SMILES notation for 3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[4-methyl-5-[(Z)-3-methylpent-1-enyl]-1,2,4-triazol-3-yl]methyl]quinoline?
The canonical SMILES for 3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[4-methyl-5-[(Z)-3-methylpent-1-enyl]-1,2,4-triazol-3-yl]methyl]quinoline is CCC(C)/C=C\c1nnc(Cc2c(F)cc3ncc(-c4cnn(C5CNC5)c4)cc3c2F)n1C.
What is the InChIKey of 3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[4-methyl-5-[(Z)-3-methylpent-1-enyl]-1,2,4-triazol-3-yl]methyl]quinoline?
The InChIKey is BIHAWWANRFAKBF-WAYWQWQTSA-N. The full InChI is InChI=1S/C25H27F2N7/c1-4-15(2)5-6-23-31-32-24(33(23)3)8-19-21(26)9-22-20(25(19)27)7-16(10-29-22)17-11-30-34(14-17)18-12-28-13-18/h5-7,9-11,14-15,18,28H,4,8,12-13H2,1-3H3/b6-5-.
What are the key properties of 3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[4-methyl-5-[(Z)-3-methylpent-1-enyl]-1,2,4-triazol-3-yl]methyl]quinoline?
3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[4-methyl-5-[(Z)-3-methylpent-1-enyl]-1,2,4-triazol-3-yl]methyl]quinoline has a molecular weight of 463.54 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[4-methyl-5-[(Z)-3-methylpent-1-enyl]-1,2,4-triazol-3-yl]methyl]quinoline is sourced from PubChem (CID 70645326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).