2-[(3R)-1-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C24H27F3N8O2 — CID 146650736

IUPAC2-[(3R)-1-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cc2nc(N)n3nc([C@@H]4CCCN(c5cn(C6CCOCC6)nc5C(F)F)C4)nc3c2cc1F
InChIInChI=1S/C24H27F3N8O2/c1-36-19-10-17-15(9-16(19)25)23-30-22(32-35(23)24(28)29-17)13-3-2-6-33(11-13)18-12-34(31-20(18)21(26)27)14-4-7-37-8-5-14/h9-10,12-14,21H,2-8,11H2,1H3,(H2,28,29)/t13-/m1/s1
InChIKeyXSNCWCSRSYYUOC-CYBMUJFWSA-N
MW516.53 g/mol
LogP3.88
Rot. Bonds5

About 2-[(3R)-1-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

2-[(3R)-1-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 146650736) has the molecular formula C24H27F3N8O2 and a molecular weight of 516.53 g/mol. Its IUPAC name is 2-[(3R)-1-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[(3R)-1-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID146650736
Molecular FormulaC24H27F3N8O2
Molecular Weight516.53 g/mol
Exact Mass516.22
IUPAC Name2-[(3R)-1-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cc2nc(N)n3nc([C@@H]4CCCN(c5cn(C6CCOCC6)nc5C(F)F)C4)nc3c2cc1F
InChIInChI=1S/C24H27F3N8O2/c1-36-19-10-17-15(9-16(19)25)23-30-22(32-35(23)24(28)29-17)13-3-2-6-33(11-13)18-12-34(31-20(18)21(26)27)14-4-7-37-8-5-14/h9-10,12-14,21H,2-8,11H2,1H3,(H2,28,29)/t13-/m1/s1
InChIKeyXSNCWCSRSYYUOC-CYBMUJFWSA-N
XLogP3.88
TPSA108.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[(3R)-1-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 146650736) is 2-[(3R)-1-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 2-[(3R)-1-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[(3R)-1-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cc2nc(N)n3nc([C@@H]4CCCN(c5cn(C6CCOCC6)nc5C(F)F)C4)nc3c2cc1F.
What is the InChIKey of 2-[(3R)-1-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is XSNCWCSRSYYUOC-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H27F3N8O2/c1-36-19-10-17-15(9-16(19)25)23-30-22(32-35(23)24(28)29-17)13-3-2-6-33(11-13)18-12-34(31-20(18)21(26)27)14-4-7-37-8-5-14/h9-10,12-14,21H,2-8,11H2,1H3,(H2,28,29)/t13-/m1/s1.
What are the key properties of 2-[(3R)-1-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[(3R)-1-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 516.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-4-yl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 146650736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).