6-[2-[(3S)-3-(aminomethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one

C25H25ClF3N7O — CID 145171811

IUPAC6-[2-[(3S)-3-(aminomethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(N4CCN[C@@H](CN)C4)nc3)cc2n1Cc1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C25H25ClF3N7O/c1-34-23(37)20-4-2-15(17-11-32-24(33-12-17)35-7-6-31-19(10-30)14-35)9-22(20)36(34)13-16-8-18(26)3-5-21(16)25(27,28)29/h2-5,8-9,11-12,19,31H,6-7,10,13-14,30H2,1H3/t19-/m0/s1
InChIKeyYONNVABOMXGYJR-IBGZPJMESA-N
MW531.97 g/mol
LogP3.25
Rot. Bonds5

About 6-[2-[(3S)-3-(aminomethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one

6-[2-[(3S)-3-(aminomethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one (PubChem CID 145171811) has the molecular formula C25H25ClF3N7O and a molecular weight of 531.97 g/mol. Its IUPAC name is 6-[2-[(3S)-3-(aminomethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one.

Molecular Properties

Compound Name6-[2-[(3S)-3-(aminomethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one
PubChem CID145171811
Molecular FormulaC25H25ClF3N7O
Molecular Weight531.97 g/mol
Exact Mass531.18
IUPAC Name6-[2-[(3S)-3-(aminomethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(N4CCN[C@@H](CN)C4)nc3)cc2n1Cc1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C25H25ClF3N7O/c1-34-23(37)20-4-2-15(17-11-32-24(33-12-17)35-7-6-31-19(10-30)14-35)9-22(20)36(34)13-16-8-18(26)3-5-21(16)25(27,28)29/h2-5,8-9,11-12,19,31H,6-7,10,13-14,30H2,1H3/t19-/m0/s1
InChIKeyYONNVABOMXGYJR-IBGZPJMESA-N
XLogP3.25
TPSA94.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.97
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3S)-3-(aminomethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one?
The IUPAC name of 6-[2-[(3S)-3-(aminomethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one (CID 145171811) is 6-[2-[(3S)-3-(aminomethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one.
What is the SMILES notation for 6-[2-[(3S)-3-(aminomethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one?
The canonical SMILES for 6-[2-[(3S)-3-(aminomethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one is Cn1c(=O)c2ccc(-c3cnc(N4CCN[C@@H](CN)C4)nc3)cc2n1Cc1cc(Cl)ccc1C(F)(F)F.
What is the InChIKey of 6-[2-[(3S)-3-(aminomethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one?
The InChIKey is YONNVABOMXGYJR-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25ClF3N7O/c1-34-23(37)20-4-2-15(17-11-32-24(33-12-17)35-7-6-31-19(10-30)14-35)9-22(20)36(34)13-16-8-18(26)3-5-21(16)25(27,28)29/h2-5,8-9,11-12,19,31H,6-7,10,13-14,30H2,1H3/t19-/m0/s1.
What are the key properties of 6-[2-[(3S)-3-(aminomethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one?
6-[2-[(3S)-3-(aminomethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one has a molecular weight of 531.97 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3S)-3-(aminomethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one is sourced from PubChem (CID 145171811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).