2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;hydrochloride

C23H26ClF3N4O — CID 69324372

IUPAC2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;hydrochloride
SMILESCCCCc1nc2cc(C(F)(F)F)ccn2c(=O)c1-c1ccc(N[C@@H]2CCNC2)cc1.Cl
InChIInChI=1S/C23H25F3N4O.ClH/c1-2-3-4-19-21(15-5-7-17(8-6-15)28-18-9-11-27-14-18)22(31)30-12-10-16(23(24,25)26)13-20(30)29-19;/h5-8,10,12-13,18,27-28H,2-4,9,11,14H2,1H3;1H/t18-;/m1./s1
InChIKeyLKQHDTJSAWOEEI-GMUIIQOCSA-N
MW466.94 g/mol
LogP4.92
Rot. Bonds6

About 2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;hydrochloride

2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;hydrochloride (PubChem CID 69324372) has the molecular formula C23H26ClF3N4O and a molecular weight of 466.94 g/mol. Its IUPAC name is 2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;hydrochloride
PubChem CID69324372
Molecular FormulaC23H26ClF3N4O
Molecular Weight466.94 g/mol
Exact Mass466.17
IUPAC Name2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;hydrochloride
SMILESCCCCc1nc2cc(C(F)(F)F)ccn2c(=O)c1-c1ccc(N[C@@H]2CCNC2)cc1.Cl
InChIInChI=1S/C23H25F3N4O.ClH/c1-2-3-4-19-21(15-5-7-17(8-6-15)28-18-9-11-27-14-18)22(31)30-12-10-16(23(24,25)26)13-20(30)29-19;/h5-8,10,12-13,18,27-28H,2-4,9,11,14H2,1H3;1H/t18-;/m1./s1
InChIKeyLKQHDTJSAWOEEI-GMUIIQOCSA-N
XLogP4.92
TPSA58.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;hydrochloride?
The IUPAC name of 2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;hydrochloride (CID 69324372) is 2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;hydrochloride is CCCCc1nc2cc(C(F)(F)F)ccn2c(=O)c1-c1ccc(N[C@@H]2CCNC2)cc1.Cl.
What is the InChIKey of 2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;hydrochloride?
The InChIKey is LKQHDTJSAWOEEI-GMUIIQOCSA-N. The full InChI is InChI=1S/C23H25F3N4O.ClH/c1-2-3-4-19-21(15-5-7-17(8-6-15)28-18-9-11-27-14-18)22(31)30-12-10-16(23(24,25)26)13-20(30)29-19;/h5-8,10,12-13,18,27-28H,2-4,9,11,14H2,1H3;1H/t18-;/m1./s1.
What are the key properties of 2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;hydrochloride?
2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;hydrochloride has a molecular weight of 466.94 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 69324372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).