N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[4-(trifluoromethyl)cyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide

C22H27F3N6O — CID 143237361

IUPACN-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[4-(trifluoromethyl)cyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(CNC(=O)C2CCCN2CC2=CCC(C(F)(F)F)CC2)nc(-n2ccnc2)n1
InChIInChI=1S/C22H27F3N6O/c1-15-11-18(29-21(28-15)31-10-8-26-14-31)12-27-20(32)19-3-2-9-30(19)13-16-4-6-17(7-5-16)22(23,24)25/h4,8,10-11,14,17,19H,2-3,5-7,9,12-13H2,1H3,(H,27,32)
InChIKeyQXPVEDYWLKDQPB-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.34
Rot. Bonds6

About N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[4-(trifluoromethyl)cyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide

N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[4-(trifluoromethyl)cyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 143237361) has the molecular formula C22H27F3N6O and a molecular weight of 448.49 g/mol. Its IUPAC name is N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[4-(trifluoromethyl)cyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[4-(trifluoromethyl)cyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID143237361
Molecular FormulaC22H27F3N6O
Molecular Weight448.49 g/mol
Exact Mass448.22
IUPAC NameN-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[4-(trifluoromethyl)cyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(CNC(=O)C2CCCN2CC2=CCC(C(F)(F)F)CC2)nc(-n2ccnc2)n1
InChIInChI=1S/C22H27F3N6O/c1-15-11-18(29-21(28-15)31-10-8-26-14-31)12-27-20(32)19-3-2-9-30(19)13-16-4-6-17(7-5-16)22(23,24)25/h4,8,10-11,14,17,19H,2-3,5-7,9,12-13H2,1H3,(H,27,32)
InChIKeyQXPVEDYWLKDQPB-UHFFFAOYSA-N
XLogP3.34
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-(1H-imidazol-1-yl)-6-octylpyrimidin-4-ylamino)-N-(3-ethoxypropyl)-4-methylpentanamide
CID 44410899
(2S)-N-(3-ethoxypropyl)-2-(6-hexyl-2-(1H-imidazol-1-yl)pyrimidin-4-ylamino)-4-methylpentanamide
CID 44410901
(2S)-2-(6-butyl-2-(4-methyl-1H-imidazol-1-yl)pyrimidin-4-ylamino)-N-(3-ethoxypropyl)-4-methylpentanamide
CID 44410943
(2S)-2-(6-butyl-2-(1H-imidazol-1-yl)pyrimidin-4-ylamino)-N-(3-ethoxypropyl)-4-methylpentanamide
CID 44410937
(2S)-2-(6-butyl-2-(2-methyl-1H-imidazol-1-yl)pyrimidin-4-ylamino)-N-(3-ethoxypropyl)-4-methylpentanamide
CID 44410940
2-[4-[5-(Trifluoromethyl)imidazo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]acetamide
CID 110090226
US20250019369, Example 22
CID 168879389
US20250019369, Example 23
CID 168879390
US20250019369, Example 6
CID 168879396
US20250019369, Example 12
CID 168879397
US20250019369, Example 9
CID 168879398
CD38 Inhibitor CVN14
CID 168879402

Frequently Asked Questions

What is the IUPAC name of N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[4-(trifluoromethyl)cyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[4-(trifluoromethyl)cyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide (CID 143237361) is N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[4-(trifluoromethyl)cyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[4-(trifluoromethyl)cyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[4-(trifluoromethyl)cyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide is Cc1cc(CNC(=O)C2CCCN2CC2=CCC(C(F)(F)F)CC2)nc(-n2ccnc2)n1.
What is the InChIKey of N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[4-(trifluoromethyl)cyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is QXPVEDYWLKDQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O/c1-15-11-18(29-21(28-15)31-10-8-26-14-31)12-27-20(32)19-3-2-9-30(19)13-16-4-6-17(7-5-16)22(23,24)25/h4,8,10-11,14,17,19H,2-3,5-7,9,12-13H2,1H3,(H,27,32).
What are the key properties of N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[4-(trifluoromethyl)cyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide?
N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[4-(trifluoromethyl)cyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 448.49 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[4-(trifluoromethyl)cyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143237361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).