5-[1-[(5R,6R)-3-(4-methylpiperazin-1-yl)-1-tricyclo[3.1.0.02,6]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine

C23H29F3N6O — CID 134315945

IUPAC5-[1-[(5R,6R)-3-(4-methylpiperazin-1-yl)-1-tricyclo[3.1.0.02,6]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine
SMILESCC(C)c1nc(-c2cnc(N)c(OC(F)(F)F)c2)cn1C12C3C(N4CCN(C)CC4)C[C@@H]1[C@H]32
InChIInChI=1S/C23H29F3N6O/c1-12(2)21-29-15(13-8-17(20(27)28-10-13)33-23(24,25)26)11-32(21)22-14-9-16(19(22)18(14)22)31-6-4-30(3)5-7-31/h8,10-12,14,16,18-19H,4-7,9H2,1-3H3,(H2,27,28)/t14-,16?,18-,19?,22?/m1/s1
InChIKeyPJGUUTCSYVEUGY-HTEHZMDZSA-N
MW462.52 g/mol
LogP3.14
Rot. Bonds5

About 5-[1-[(5R,6R)-3-(4-methylpiperazin-1-yl)-1-tricyclo[3.1.0.02,6]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine

5-[1-[(5R,6R)-3-(4-methylpiperazin-1-yl)-1-tricyclo[3.1.0.02,6]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine (PubChem CID 134315945) has the molecular formula C23H29F3N6O and a molecular weight of 462.52 g/mol. Its IUPAC name is 5-[1-[(5R,6R)-3-(4-methylpiperazin-1-yl)-1-tricyclo[3.1.0.02,6]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine.

Molecular Properties

Compound Name5-[1-[(5R,6R)-3-(4-methylpiperazin-1-yl)-1-tricyclo[3.1.0.02,6]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine
PubChem CID134315945
Molecular FormulaC23H29F3N6O
Molecular Weight462.52 g/mol
Exact Mass462.24
IUPAC Name5-[1-[(5R,6R)-3-(4-methylpiperazin-1-yl)-1-tricyclo[3.1.0.02,6]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine
SMILESCC(C)c1nc(-c2cnc(N)c(OC(F)(F)F)c2)cn1C12C3C(N4CCN(C)CC4)C[C@@H]1[C@H]32
InChIInChI=1S/C23H29F3N6O/c1-12(2)21-29-15(13-8-17(20(27)28-10-13)33-23(24,25)26)11-32(21)22-14-9-16(19(22)18(14)22)31-6-4-30(3)5-7-31/h8,10-12,14,16,18-19H,4-7,9H2,1-3H3,(H2,27,28)/t14-,16?,18-,19?,22?/m1/s1
InChIKeyPJGUUTCSYVEUGY-HTEHZMDZSA-N
XLogP3.14
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[1-[(5R,6R)-3-(4-methylpiperazin-1-yl)-1-tricyclo[3.1.0.02,6]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-[(5R,6R)-3-(4-methylpiperazin-1-yl)-1-tricyclo[3.1.0.02,6]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The IUPAC name of 5-[1-[(5R,6R)-3-(4-methylpiperazin-1-yl)-1-tricyclo[3.1.0.02,6]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine (CID 134315945) is 5-[1-[(5R,6R)-3-(4-methylpiperazin-1-yl)-1-tricyclo[3.1.0.02,6]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine.
What is the SMILES notation for 5-[1-[(5R,6R)-3-(4-methylpiperazin-1-yl)-1-tricyclo[3.1.0.02,6]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The canonical SMILES for 5-[1-[(5R,6R)-3-(4-methylpiperazin-1-yl)-1-tricyclo[3.1.0.02,6]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine is CC(C)c1nc(-c2cnc(N)c(OC(F)(F)F)c2)cn1C12C3C(N4CCN(C)CC4)C[C@@H]1[C@H]32.
What is the InChIKey of 5-[1-[(5R,6R)-3-(4-methylpiperazin-1-yl)-1-tricyclo[3.1.0.02,6]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The InChIKey is PJGUUTCSYVEUGY-HTEHZMDZSA-N. The full InChI is InChI=1S/C23H29F3N6O/c1-12(2)21-29-15(13-8-17(20(27)28-10-13)33-23(24,25)26)11-32(21)22-14-9-16(19(22)18(14)22)31-6-4-30(3)5-7-31/h8,10-12,14,16,18-19H,4-7,9H2,1-3H3,(H2,27,28)/t14-,16?,18-,19?,22?/m1/s1.
What are the key properties of 5-[1-[(5R,6R)-3-(4-methylpiperazin-1-yl)-1-tricyclo[3.1.0.02,6]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine?
5-[1-[(5R,6R)-3-(4-methylpiperazin-1-yl)-1-tricyclo[3.1.0.02,6]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine has a molecular weight of 462.52 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(5R,6R)-3-(4-methylpiperazin-1-yl)-1-tricyclo[3.1.0.02,6]hexanyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 134315945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).