5-[2-(cyclopropylmethyl)-1-[3-(4-methylpiperazin-1-yl)but-3-enyl]imidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine

C22H29F3N6O — CID 167193748

IUPAC5-[2-(cyclopropylmethyl)-1-[3-(4-methylpiperazin-1-yl)but-3-enyl]imidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine
SMILESC=C(CCn1cc(-c2cnc(N)c(OC(F)(F)F)c2)nc1CC1CC1)N1CCN(C)CC1
InChIInChI=1S/C22H29F3N6O/c1-15(30-9-7-29(2)8-10-30)5-6-31-14-18(28-20(31)11-16-3-4-16)17-12-19(21(26)27-13-17)32-22(23,24)25/h12-14,16H,1,3-11H2,2H3,(H2,26,27)
InChIKeyYFXXJGXXPZKMKJ-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.53
Rot. Bonds8

About 5-[2-(cyclopropylmethyl)-1-[3-(4-methylpiperazin-1-yl)but-3-enyl]imidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine

5-[2-(cyclopropylmethyl)-1-[3-(4-methylpiperazin-1-yl)but-3-enyl]imidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine (PubChem CID 167193748) has the molecular formula C22H29F3N6O and a molecular weight of 450.51 g/mol. Its IUPAC name is 5-[2-(cyclopropylmethyl)-1-[3-(4-methylpiperazin-1-yl)but-3-enyl]imidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine.

Molecular Properties

Compound Name5-[2-(cyclopropylmethyl)-1-[3-(4-methylpiperazin-1-yl)but-3-enyl]imidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine
PubChem CID167193748
Molecular FormulaC22H29F3N6O
Molecular Weight450.51 g/mol
Exact Mass450.24
IUPAC Name5-[2-(cyclopropylmethyl)-1-[3-(4-methylpiperazin-1-yl)but-3-enyl]imidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine
SMILESC=C(CCn1cc(-c2cnc(N)c(OC(F)(F)F)c2)nc1CC1CC1)N1CCN(C)CC1
InChIInChI=1S/C22H29F3N6O/c1-15(30-9-7-29(2)8-10-30)5-6-31-14-18(28-20(31)11-16-3-4-16)17-12-19(21(26)27-13-17)32-22(23,24)25/h12-14,16H,1,3-11H2,2H3,(H2,26,27)
InChIKeyYFXXJGXXPZKMKJ-UHFFFAOYSA-N
XLogP3.53
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropylmethyl)-1-[3-(4-methylpiperazin-1-yl)but-3-enyl]imidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The IUPAC name of 5-[2-(cyclopropylmethyl)-1-[3-(4-methylpiperazin-1-yl)but-3-enyl]imidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine (CID 167193748) is 5-[2-(cyclopropylmethyl)-1-[3-(4-methylpiperazin-1-yl)but-3-enyl]imidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine.
What is the SMILES notation for 5-[2-(cyclopropylmethyl)-1-[3-(4-methylpiperazin-1-yl)but-3-enyl]imidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The canonical SMILES for 5-[2-(cyclopropylmethyl)-1-[3-(4-methylpiperazin-1-yl)but-3-enyl]imidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine is C=C(CCn1cc(-c2cnc(N)c(OC(F)(F)F)c2)nc1CC1CC1)N1CCN(C)CC1.
What is the InChIKey of 5-[2-(cyclopropylmethyl)-1-[3-(4-methylpiperazin-1-yl)but-3-enyl]imidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The InChIKey is YFXXJGXXPZKMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6O/c1-15(30-9-7-29(2)8-10-30)5-6-31-14-18(28-20(31)11-16-3-4-16)17-12-19(21(26)27-13-17)32-22(23,24)25/h12-14,16H,1,3-11H2,2H3,(H2,26,27).
What are the key properties of 5-[2-(cyclopropylmethyl)-1-[3-(4-methylpiperazin-1-yl)but-3-enyl]imidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine?
5-[2-(cyclopropylmethyl)-1-[3-(4-methylpiperazin-1-yl)but-3-enyl]imidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine has a molecular weight of 450.51 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropylmethyl)-1-[3-(4-methylpiperazin-1-yl)but-3-enyl]imidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 167193748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).