2-[(3R)-1-(1-cyclopropylpyrazol-4-yl)piperidin-3-yl]-7-(difluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C21H22F2N8O — CID 146597446

IUPAC2-[(3R)-1-(1-cyclopropylpyrazol-4-yl)piperidin-3-yl]-7-(difluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESNc1nc2c(OC(F)F)cccc2c2nc([C@@H]3CCCN(c4cnn(C5CC5)c4)C3)nn12
InChIInChI=1S/C21H22F2N8O/c22-20(23)32-16-5-1-4-15-17(16)26-21(24)31-19(15)27-18(28-31)12-3-2-8-29(10-12)14-9-25-30(11-14)13-6-7-13/h1,4-5,9,11-13,20H,2-3,6-8,10H2,(H2,24,26)/t12-/m1/s1
InChIKeyADSWCNHVEVDNPF-GFCCVEGCSA-N
MW440.46 g/mol
LogP3.38
Rot. Bonds5

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

2-[(3R)-1-(1-cyclopropylpyrazol-4-yl)piperidin-3-yl]-7-(difluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 146597446) has the molecular formula C21H22F2N8O and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-[(3R)-1-(1-cyclopropylpyrazol-4-yl)piperidin-3-yl]-7-(difluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[(3R)-1-(1-cyclopropylpyrazol-4-yl)piperidin-3-yl]-7-(difluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID146597446
Molecular FormulaC21H22F2N8O
Molecular Weight440.46 g/mol
Exact Mass440.19
IUPAC Name2-[(3R)-1-(1-cyclopropylpyrazol-4-yl)piperidin-3-yl]-7-(difluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESNc1nc2c(OC(F)F)cccc2c2nc([C@@H]3CCCN(c4cnn(C5CC5)c4)C3)nn12
InChIInChI=1S/C21H22F2N8O/c22-20(23)32-16-5-1-4-15-17(16)26-21(24)31-19(15)27-18(28-31)12-3-2-8-29(10-12)14-9-25-30(11-14)13-6-7-13/h1,4-5,9,11-13,20H,2-3,6-8,10H2,(H2,24,26)/t12-/m1/s1
InChIKeyADSWCNHVEVDNPF-GFCCVEGCSA-N
XLogP3.38
TPSA99.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.38
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-cyclopropylpyrazol-4-yl)piperidin-3-yl]-7-(difluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[(3R)-1-(1-cyclopropylpyrazol-4-yl)piperidin-3-yl]-7-(difluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 146597446) is 2-[(3R)-1-(1-cyclopropylpyrazol-4-yl)piperidin-3-yl]-7-(difluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 2-[(3R)-1-(1-cyclopropylpyrazol-4-yl)piperidin-3-yl]-7-(difluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[(3R)-1-(1-cyclopropylpyrazol-4-yl)piperidin-3-yl]-7-(difluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is Nc1nc2c(OC(F)F)cccc2c2nc([C@@H]3CCCN(c4cnn(C5CC5)c4)C3)nn12.
What is the InChIKey of 2-[(3R)-1-(1-cyclopropylpyrazol-4-yl)piperidin-3-yl]-7-(difluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is ADSWCNHVEVDNPF-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H22F2N8O/c22-20(23)32-16-5-1-4-15-17(16)26-21(24)31-19(15)27-18(28-31)12-3-2-8-29(10-12)14-9-25-30(11-14)13-6-7-13/h1,4-5,9,11-13,20H,2-3,6-8,10H2,(H2,24,26)/t12-/m1/s1.
What are the key properties of 2-[(3R)-1-(1-cyclopropylpyrazol-4-yl)piperidin-3-yl]-7-(difluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[(3R)-1-(1-cyclopropylpyrazol-4-yl)piperidin-3-yl]-7-(difluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 440.46 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(1-cyclopropylpyrazol-4-yl)piperidin-3-yl]-7-(difluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 146597446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).