2-[(3R)-1-[6-(difluoromethoxy)-3-pyridinyl]piperidin-3-yl]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C21H20F3N7O2 — CID 146651081

IUPAC2-[(3R)-1-[6-(difluoromethoxy)-3-pyridinyl]piperidin-3-yl]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cc(F)cc2c1nc(N)n1nc([C@@H]3CCCN(c4ccc(OC(F)F)nc4)C3)nc21
InChIInChI=1S/C21H20F3N7O2/c1-32-15-8-12(22)7-14-17(15)27-21(25)31-19(14)28-18(29-31)11-3-2-6-30(10-11)13-4-5-16(26-9-13)33-20(23)24/h4-5,7-9,11,20H,2-3,6,10H2,1H3,(H2,25,27)/t11-/m1/s1
InChIKeySDWILZMGHHLTRW-LLVKDONJSA-N
MW459.43 g/mol
LogP3.39
Rot. Bonds5

About 2-[(3R)-1-[6-(difluoromethoxy)-3-pyridinyl]piperidin-3-yl]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

2-[(3R)-1-[6-(difluoromethoxy)-3-pyridinyl]piperidin-3-yl]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 146651081) has the molecular formula C21H20F3N7O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is 2-[(3R)-1-[6-(difluoromethoxy)-3-pyridinyl]piperidin-3-yl]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[(3R)-1-[6-(difluoromethoxy)-3-pyridinyl]piperidin-3-yl]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID146651081
Molecular FormulaC21H20F3N7O2
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC Name2-[(3R)-1-[6-(difluoromethoxy)-3-pyridinyl]piperidin-3-yl]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cc(F)cc2c1nc(N)n1nc([C@@H]3CCCN(c4ccc(OC(F)F)nc4)C3)nc21
InChIInChI=1S/C21H20F3N7O2/c1-32-15-8-12(22)7-14-17(15)27-21(25)31-19(14)28-18(29-31)11-3-2-6-30(10-11)13-4-5-16(26-9-13)33-20(23)24/h4-5,7-9,11,20H,2-3,6,10H2,1H3,(H2,25,27)/t11-/m1/s1
InChIKeySDWILZMGHHLTRW-LLVKDONJSA-N
XLogP3.39
TPSA103.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[6-(difluoromethoxy)-3-pyridinyl]piperidin-3-yl]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[(3R)-1-[6-(difluoromethoxy)-3-pyridinyl]piperidin-3-yl]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 146651081) is 2-[(3R)-1-[6-(difluoromethoxy)-3-pyridinyl]piperidin-3-yl]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 2-[(3R)-1-[6-(difluoromethoxy)-3-pyridinyl]piperidin-3-yl]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[(3R)-1-[6-(difluoromethoxy)-3-pyridinyl]piperidin-3-yl]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cc(F)cc2c1nc(N)n1nc([C@@H]3CCCN(c4ccc(OC(F)F)nc4)C3)nc21.
What is the InChIKey of 2-[(3R)-1-[6-(difluoromethoxy)-3-pyridinyl]piperidin-3-yl]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is SDWILZMGHHLTRW-LLVKDONJSA-N. The full InChI is InChI=1S/C21H20F3N7O2/c1-32-15-8-12(22)7-14-17(15)27-21(25)31-19(14)28-18(29-31)11-3-2-6-30(10-11)13-4-5-16(26-9-13)33-20(23)24/h4-5,7-9,11,20H,2-3,6,10H2,1H3,(H2,25,27)/t11-/m1/s1.
What are the key properties of 2-[(3R)-1-[6-(difluoromethoxy)-3-pyridinyl]piperidin-3-yl]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[(3R)-1-[6-(difluoromethoxy)-3-pyridinyl]piperidin-3-yl]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 459.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[6-(difluoromethoxy)-3-pyridinyl]piperidin-3-yl]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 146651081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).