5-[2-(cyclopropylmethyl)-1-[(3R)-3-(4-methylpiperazin-1-yl)-1-bicyclo[2.1.1]hexanyl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine

C24H31F3N6 — CID 134601000

IUPAC5-[2-(cyclopropylmethyl)-1-[(3R)-3-(4-methylpiperazin-1-yl)-1-bicyclo[2.1.1]hexanyl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCN1CCN([C@@H]2CC3(n4cc(-c5cnc(N)c(C(F)(F)F)c5)nc4CC4CC4)CC2C3)CC1
InChIInChI=1S/C24H31F3N6/c1-31-4-6-32(7-5-31)20-12-23(10-17(20)11-23)33-14-19(30-21(33)8-15-2-3-15)16-9-18(24(25,26)27)22(28)29-13-16/h9,13-15,17,20H,2-8,10-12H2,1H3,(H2,28,29)/t17?,20-,23?/m1/s1
InChIKeyGZCCQIIFYJVNCE-WEQDKIBNSA-N
MW460.55 g/mol
LogP3.62
Rot. Bonds5

About 5-[2-(cyclopropylmethyl)-1-[(3R)-3-(4-methylpiperazin-1-yl)-1-bicyclo[2.1.1]hexanyl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine

5-[2-(cyclopropylmethyl)-1-[(3R)-3-(4-methylpiperazin-1-yl)-1-bicyclo[2.1.1]hexanyl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 134601000) has the molecular formula C24H31F3N6 and a molecular weight of 460.55 g/mol. Its IUPAC name is 5-[2-(cyclopropylmethyl)-1-[(3R)-3-(4-methylpiperazin-1-yl)-1-bicyclo[2.1.1]hexanyl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[2-(cyclopropylmethyl)-1-[(3R)-3-(4-methylpiperazin-1-yl)-1-bicyclo[2.1.1]hexanyl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID134601000
Molecular FormulaC24H31F3N6
Molecular Weight460.55 g/mol
Exact Mass460.26
IUPAC Name5-[2-(cyclopropylmethyl)-1-[(3R)-3-(4-methylpiperazin-1-yl)-1-bicyclo[2.1.1]hexanyl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCN1CCN([C@@H]2CC3(n4cc(-c5cnc(N)c(C(F)(F)F)c5)nc4CC4CC4)CC2C3)CC1
InChIInChI=1S/C24H31F3N6/c1-31-4-6-32(7-5-31)20-12-23(10-17(20)11-23)33-14-19(30-21(33)8-15-2-3-15)16-9-18(24(25,26)27)22(28)29-13-16/h9,13-15,17,20H,2-8,10-12H2,1H3,(H2,28,29)/t17?,20-,23?/m1/s1
InChIKeyGZCCQIIFYJVNCE-WEQDKIBNSA-N
XLogP3.62
TPSA63.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-(cyclopropylmethyl)-1-[(3R)-3-(4-methylpiperazin-1-yl)-1-bicyclo[2.1.1]hexanyl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine with MolForge

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Related Compounds

5-[2-(cyclopropylmethyl)-1-[(1S,5R)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 134295179
5-[2-(cyclopropylmethyl)-1-[(1S,5R,6S)-3-(oxetan-3-yl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 134315956
5-[2-(cyclopropylmethyl)-1-[3-(4-methylpiperazin-1-yl)but-3-enyl]imidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine
CID 167193748
5-[2-cyclobutyl-1-(3-morpholin-4-yl-1-bicyclo[2.1.1]hexanyl)imidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine
CID 134601002
(1R)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[2.1.1]hexanyl)imidazol-2-yl]-2-methylpropan-1-ol
CID 134601065
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
5-[2-(cyclopropylmethyl)-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 135185708
5-[1-[(1S,5R)-3-[4-(2-fluoroethyl)piperazin-1-yl]-6-bicyclo[3.1.0]hexanyl]-2-(2-methylpropyl)imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 134295221
5-[1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-1-yl]-2-cyclopropylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 163773224
5-(1,2-dicyclopropylimidazol-4-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 134280965
5-[1-[5-(1-bicyclo[1.1.1]pentanyl)pentyl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 135349817
5-[1-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 134299117

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropylmethyl)-1-[(3R)-3-(4-methylpiperazin-1-yl)-1-bicyclo[2.1.1]hexanyl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[2-(cyclopropylmethyl)-1-[(3R)-3-(4-methylpiperazin-1-yl)-1-bicyclo[2.1.1]hexanyl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 134601000) is 5-[2-(cyclopropylmethyl)-1-[(3R)-3-(4-methylpiperazin-1-yl)-1-bicyclo[2.1.1]hexanyl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[2-(cyclopropylmethyl)-1-[(3R)-3-(4-methylpiperazin-1-yl)-1-bicyclo[2.1.1]hexanyl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[2-(cyclopropylmethyl)-1-[(3R)-3-(4-methylpiperazin-1-yl)-1-bicyclo[2.1.1]hexanyl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine is CN1CCN([C@@H]2CC3(n4cc(-c5cnc(N)c(C(F)(F)F)c5)nc4CC4CC4)CC2C3)CC1.
What is the InChIKey of 5-[2-(cyclopropylmethyl)-1-[(3R)-3-(4-methylpiperazin-1-yl)-1-bicyclo[2.1.1]hexanyl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is GZCCQIIFYJVNCE-WEQDKIBNSA-N. The full InChI is InChI=1S/C24H31F3N6/c1-31-4-6-32(7-5-31)20-12-23(10-17(20)11-23)33-14-19(30-21(33)8-15-2-3-15)16-9-18(24(25,26)27)22(28)29-13-16/h9,13-15,17,20H,2-8,10-12H2,1H3,(H2,28,29)/t17?,20-,23?/m1/s1.
What are the key properties of 5-[2-(cyclopropylmethyl)-1-[(3R)-3-(4-methylpiperazin-1-yl)-1-bicyclo[2.1.1]hexanyl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[2-(cyclopropylmethyl)-1-[(3R)-3-(4-methylpiperazin-1-yl)-1-bicyclo[2.1.1]hexanyl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 460.55 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropylmethyl)-1-[(3R)-3-(4-methylpiperazin-1-yl)-1-bicyclo[2.1.1]hexanyl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 134601000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).