2-[(3R)-1-[1-(difluoromethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C19H20F2N8O — CID 167359141

IUPAC2-[(3R)-1-[1-(difluoromethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc([C@@H]3CCCN(c4cnn(C(F)F)c4)C3)nc21
InChIInChI=1S/C19H20F2N8O/c1-30-14-6-2-5-13-15(14)24-19(22)29-17(13)25-16(26-29)11-4-3-7-27(9-11)12-8-23-28(10-12)18(20)21/h2,5-6,8,10-11,18H,3-4,7,9H2,1H3,(H2,22,24)/t11-/m1/s1
InChIKeyVANYYZMKHJCDPU-LLVKDONJSA-N
MW414.42 g/mol
LogP2.84
Rot. Bonds4

About 2-[(3R)-1-[1-(difluoromethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

2-[(3R)-1-[1-(difluoromethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 167359141) has the molecular formula C19H20F2N8O and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-[(3R)-1-[1-(difluoromethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[(3R)-1-[1-(difluoromethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID167359141
Molecular FormulaC19H20F2N8O
Molecular Weight414.42 g/mol
Exact Mass414.17
IUPAC Name2-[(3R)-1-[1-(difluoromethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc([C@@H]3CCCN(c4cnn(C(F)F)c4)C3)nc21
InChIInChI=1S/C19H20F2N8O/c1-30-14-6-2-5-13-15(14)24-19(22)29-17(13)25-16(26-29)11-4-3-7-27(9-11)12-8-23-28(10-12)18(20)21/h2,5-6,8,10-11,18H,3-4,7,9H2,1H3,(H2,22,24)/t11-/m1/s1
InChIKeyVANYYZMKHJCDPU-LLVKDONJSA-N
XLogP2.84
TPSA99.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[1-(difluoromethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[(3R)-1-[1-(difluoromethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 167359141) is 2-[(3R)-1-[1-(difluoromethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 2-[(3R)-1-[1-(difluoromethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[(3R)-1-[1-(difluoromethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cccc2c1nc(N)n1nc([C@@H]3CCCN(c4cnn(C(F)F)c4)C3)nc21.
What is the InChIKey of 2-[(3R)-1-[1-(difluoromethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is VANYYZMKHJCDPU-LLVKDONJSA-N. The full InChI is InChI=1S/C19H20F2N8O/c1-30-14-6-2-5-13-15(14)24-19(22)29-17(13)25-16(26-29)11-4-3-7-27(9-11)12-8-23-28(10-12)18(20)21/h2,5-6,8,10-11,18H,3-4,7,9H2,1H3,(H2,22,24)/t11-/m1/s1.
What are the key properties of 2-[(3R)-1-[1-(difluoromethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[(3R)-1-[1-(difluoromethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 414.42 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[1-(difluoromethyl)pyrazol-4-yl]piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 167359141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).