2-[4-[5-(3,3-difluorocyclobutyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole

C19H17F2N9S — CID 67499708

IUPAC2-[4-[5-(3,3-difluorocyclobutyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole
SMILESCCC1c2nncn2-c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1C1CC(F)(F)C1
InChIInChI=1S/C19H17F2N9S/c1-2-12-17-28-25-9-29(17)13-8-23-15(11-7-24-27-14(11)18-22-3-4-31-18)26-16(13)30(12)10-5-19(20,21)6-10/h3-4,7-10,12H,2,5-6H2,1H3,(H,24,27)
InChIKeyAPTQRYPKDNZTLO-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.64
Rot. Bonds4

About 2-[4-[5-(3,3-difluorocyclobutyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole

2-[4-[5-(3,3-difluorocyclobutyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole (PubChem CID 67499708) has the molecular formula C19H17F2N9S and a molecular weight of 441.47 g/mol. Its IUPAC name is 2-[4-[5-(3,3-difluorocyclobutyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[5-(3,3-difluorocyclobutyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole
PubChem CID67499708
Molecular FormulaC19H17F2N9S
Molecular Weight441.47 g/mol
Exact Mass441.13
IUPAC Name2-[4-[5-(3,3-difluorocyclobutyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole
SMILESCCC1c2nncn2-c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1C1CC(F)(F)C1
InChIInChI=1S/C19H17F2N9S/c1-2-12-17-28-25-9-29(17)13-8-23-15(11-7-24-27-14(11)18-22-3-4-31-18)26-16(13)30(12)10-5-19(20,21)6-10/h3-4,7-10,12H,2,5-6H2,1H3,(H,24,27)
InChIKeyAPTQRYPKDNZTLO-UHFFFAOYSA-N
XLogP3.64
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[5-(3,3-difluorocyclobutyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3,3-difluorocyclobutyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole?
The IUPAC name of 2-[4-[5-(3,3-difluorocyclobutyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole (CID 67499708) is 2-[4-[5-(3,3-difluorocyclobutyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[5-(3,3-difluorocyclobutyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-[5-(3,3-difluorocyclobutyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole is CCC1c2nncn2-c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1C1CC(F)(F)C1.
What is the InChIKey of 2-[4-[5-(3,3-difluorocyclobutyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole?
The InChIKey is APTQRYPKDNZTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N9S/c1-2-12-17-28-25-9-29(17)13-8-23-15(11-7-24-27-14(11)18-22-3-4-31-18)26-16(13)30(12)10-5-19(20,21)6-10/h3-4,7-10,12H,2,5-6H2,1H3,(H,24,27).
What are the key properties of 2-[4-[5-(3,3-difluorocyclobutyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole?
2-[4-[5-(3,3-difluorocyclobutyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole has a molecular weight of 441.47 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(3,3-difluorocyclobutyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole is sourced from PubChem (CID 67499708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).