4-piperidin-4-yl-10-[2-(trifluoromethyl)phenyl]-1H-pyrimido[1,2-b]indazol-2-one;hydrochloride

C22H20ClF3N4O — CID 136962478

IUPAC4-piperidin-4-yl-10-[2-(trifluoromethyl)phenyl]-1H-pyrimido[1,2-b]indazol-2-one;hydrochloride
SMILESCl.O=c1cc(C2CCNCC2)n2nc3cccc(-c4ccccc4C(F)(F)F)c3c2[nH]1
InChIInChI=1S/C22H19F3N4O.ClH/c23-22(24,25)16-6-2-1-4-14(16)15-5-3-7-17-20(15)21-27-19(30)12-18(29(21)28-17)13-8-10-26-11-9-13;/h1-7,12-13,26H,8-11H2,(H,27,30);1H
InChIKeyMQOBYLGYWWGWHN-UHFFFAOYSA-N
MW448.88 g/mol
LogP4.75
Rot. Bonds2

About 4-piperidin-4-yl-10-[2-(trifluoromethyl)phenyl]-1H-pyrimido[1,2-b]indazol-2-one;hydrochloride

4-piperidin-4-yl-10-[2-(trifluoromethyl)phenyl]-1H-pyrimido[1,2-b]indazol-2-one;hydrochloride (PubChem CID 136962478) has the molecular formula C22H20ClF3N4O and a molecular weight of 448.88 g/mol. Its IUPAC name is 4-piperidin-4-yl-10-[2-(trifluoromethyl)phenyl]-1H-pyrimido[1,2-b]indazol-2-one;hydrochloride.

Molecular Properties

Compound Name4-piperidin-4-yl-10-[2-(trifluoromethyl)phenyl]-1H-pyrimido[1,2-b]indazol-2-one;hydrochloride
PubChem CID136962478
Molecular FormulaC22H20ClF3N4O
Molecular Weight448.88 g/mol
Exact Mass448.13
IUPAC Name4-piperidin-4-yl-10-[2-(trifluoromethyl)phenyl]-1H-pyrimido[1,2-b]indazol-2-one;hydrochloride
SMILESCl.O=c1cc(C2CCNCC2)n2nc3cccc(-c4ccccc4C(F)(F)F)c3c2[nH]1
InChIInChI=1S/C22H19F3N4O.ClH/c23-22(24,25)16-6-2-1-4-14(16)15-5-3-7-17-20(15)21-27-19(30)12-18(29(21)28-17)13-8-10-26-11-9-13;/h1-7,12-13,26H,8-11H2,(H,27,30);1H
InChIKeyMQOBYLGYWWGWHN-UHFFFAOYSA-N
XLogP4.75
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-piperidin-4-yl-10-[2-(trifluoromethyl)phenyl]-1H-pyrimido[1,2-b]indazol-2-one;hydrochloride?
The IUPAC name of 4-piperidin-4-yl-10-[2-(trifluoromethyl)phenyl]-1H-pyrimido[1,2-b]indazol-2-one;hydrochloride (CID 136962478) is 4-piperidin-4-yl-10-[2-(trifluoromethyl)phenyl]-1H-pyrimido[1,2-b]indazol-2-one;hydrochloride.
What is the SMILES notation for 4-piperidin-4-yl-10-[2-(trifluoromethyl)phenyl]-1H-pyrimido[1,2-b]indazol-2-one;hydrochloride?
The canonical SMILES for 4-piperidin-4-yl-10-[2-(trifluoromethyl)phenyl]-1H-pyrimido[1,2-b]indazol-2-one;hydrochloride is Cl.O=c1cc(C2CCNCC2)n2nc3cccc(-c4ccccc4C(F)(F)F)c3c2[nH]1.
What is the InChIKey of 4-piperidin-4-yl-10-[2-(trifluoromethyl)phenyl]-1H-pyrimido[1,2-b]indazol-2-one;hydrochloride?
The InChIKey is MQOBYLGYWWGWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O.ClH/c23-22(24,25)16-6-2-1-4-14(16)15-5-3-7-17-20(15)21-27-19(30)12-18(29(21)28-17)13-8-10-26-11-9-13;/h1-7,12-13,26H,8-11H2,(H,27,30);1H.
What are the key properties of 4-piperidin-4-yl-10-[2-(trifluoromethyl)phenyl]-1H-pyrimido[1,2-b]indazol-2-one;hydrochloride?
4-piperidin-4-yl-10-[2-(trifluoromethyl)phenyl]-1H-pyrimido[1,2-b]indazol-2-one;hydrochloride has a molecular weight of 448.88 g/mol, XLogP of 4.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-4-yl-10-[2-(trifluoromethyl)phenyl]-1H-pyrimido[1,2-b]indazol-2-one;hydrochloride is sourced from PubChem (CID 136962478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).