5-[1-[(2S)-4-(4-methylpiperazin-1-yl)-2-bicyclo[2.1.1]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine

C23H31F3N6O — CID 134601222

IUPAC5-[1-[(2S)-4-(4-methylpiperazin-1-yl)-2-bicyclo[2.1.1]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine
SMILESCC(C)c1nc(-c2cnc(N)c(OC(F)(F)F)c2)cn1[C@H]1CC2(N3CCN(C)CC3)CC1C2
InChIInChI=1S/C23H31F3N6O/c1-14(2)21-29-17(15-8-19(20(27)28-12-15)33-23(24,25)26)13-32(21)18-11-22(9-16(18)10-22)31-6-4-30(3)5-7-31/h8,12-14,16,18H,4-7,9-11H2,1-3H3,(H2,27,28)/t16?,18-,22?/m0/s1
InChIKeyCVPOEMPHYPRCPY-OJCRERRGSA-N
MW464.54 g/mol
LogP3.89
Rot. Bonds5

About 5-[1-[(2S)-4-(4-methylpiperazin-1-yl)-2-bicyclo[2.1.1]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine

5-[1-[(2S)-4-(4-methylpiperazin-1-yl)-2-bicyclo[2.1.1]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine (PubChem CID 134601222) has the molecular formula C23H31F3N6O and a molecular weight of 464.54 g/mol. Its IUPAC name is 5-[1-[(2S)-4-(4-methylpiperazin-1-yl)-2-bicyclo[2.1.1]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine.

Molecular Properties

Compound Name5-[1-[(2S)-4-(4-methylpiperazin-1-yl)-2-bicyclo[2.1.1]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine
PubChem CID134601222
Molecular FormulaC23H31F3N6O
Molecular Weight464.54 g/mol
Exact Mass464.25
IUPAC Name5-[1-[(2S)-4-(4-methylpiperazin-1-yl)-2-bicyclo[2.1.1]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine
SMILESCC(C)c1nc(-c2cnc(N)c(OC(F)(F)F)c2)cn1[C@H]1CC2(N3CCN(C)CC3)CC1C2
InChIInChI=1S/C23H31F3N6O/c1-14(2)21-29-17(15-8-19(20(27)28-12-15)33-23(24,25)26)13-32(21)18-11-22(9-16(18)10-22)31-6-4-30(3)5-7-31/h8,12-14,16,18H,4-7,9-11H2,1-3H3,(H2,27,28)/t16?,18-,22?/m0/s1
InChIKeyCVPOEMPHYPRCPY-OJCRERRGSA-N
XLogP3.89
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[1-[(2S)-4-(4-methylpiperazin-1-yl)-2-bicyclo[2.1.1]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2S)-4-(4-methylpiperazin-1-yl)-2-bicyclo[2.1.1]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The IUPAC name of 5-[1-[(2S)-4-(4-methylpiperazin-1-yl)-2-bicyclo[2.1.1]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine (CID 134601222) is 5-[1-[(2S)-4-(4-methylpiperazin-1-yl)-2-bicyclo[2.1.1]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine.
What is the SMILES notation for 5-[1-[(2S)-4-(4-methylpiperazin-1-yl)-2-bicyclo[2.1.1]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The canonical SMILES for 5-[1-[(2S)-4-(4-methylpiperazin-1-yl)-2-bicyclo[2.1.1]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine is CC(C)c1nc(-c2cnc(N)c(OC(F)(F)F)c2)cn1[C@H]1CC2(N3CCN(C)CC3)CC1C2.
What is the InChIKey of 5-[1-[(2S)-4-(4-methylpiperazin-1-yl)-2-bicyclo[2.1.1]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The InChIKey is CVPOEMPHYPRCPY-OJCRERRGSA-N. The full InChI is InChI=1S/C23H31F3N6O/c1-14(2)21-29-17(15-8-19(20(27)28-12-15)33-23(24,25)26)13-32(21)18-11-22(9-16(18)10-22)31-6-4-30(3)5-7-31/h8,12-14,16,18H,4-7,9-11H2,1-3H3,(H2,27,28)/t16?,18-,22?/m0/s1.
What are the key properties of 5-[1-[(2S)-4-(4-methylpiperazin-1-yl)-2-bicyclo[2.1.1]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine?
5-[1-[(2S)-4-(4-methylpiperazin-1-yl)-2-bicyclo[2.1.1]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine has a molecular weight of 464.54 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2S)-4-(4-methylpiperazin-1-yl)-2-bicyclo[2.1.1]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 134601222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).