N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide

C22H29F3N6O — CID 143237266

IUPACN-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(CNC(=O)C2CCCN2C[C@@H]2CCCC(C(F)(F)F)C2)nc(-n2ccnc2)n1
InChIInChI=1S/C22H29F3N6O/c1-15-10-18(29-21(28-15)31-9-7-26-14-31)12-27-20(32)19-6-3-8-30(19)13-16-4-2-5-17(11-16)22(23,24)25/h7,9-10,14,16-17,19H,2-6,8,11-13H2,1H3,(H,27,32)/t16-,17?,19?/m1/s1
InChIKeyHFXLGIHLLORJBR-LRYGQEGESA-N
MW450.51 g/mol
LogP3.42
Rot. Bonds6

About N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide

N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 143237266) has the molecular formula C22H29F3N6O and a molecular weight of 450.51 g/mol. Its IUPAC name is N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide
PubChem CID143237266
Molecular FormulaC22H29F3N6O
Molecular Weight450.51 g/mol
Exact Mass450.24
IUPAC NameN-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(CNC(=O)C2CCCN2C[C@@H]2CCCC(C(F)(F)F)C2)nc(-n2ccnc2)n1
InChIInChI=1S/C22H29F3N6O/c1-15-10-18(29-21(28-15)31-9-7-26-14-31)12-27-20(32)19-6-3-8-30(19)13-16-4-2-5-17(11-16)22(23,24)25/h7,9-10,14,16-17,19H,2-6,8,11-13H2,1H3,(H,27,32)/t16-,17?,19?/m1/s1
InChIKeyHFXLGIHLLORJBR-LRYGQEGESA-N
XLogP3.42
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 58654498
1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-nitrophenyl)methyl]piperidine-2-carboxamide
CID 22711914
N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]cyclobutanecarboxamide
CID 122352828
N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide
CID 22488283
1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-(1-morpholin-4-ylethyl)pyrrolidine-2-carboxamide
CID 22488083
N-[(3,4-dimethoxyphenyl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 22488764
3-cyclohexyl-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]propanamide
CID 122352211
2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 68690148
propan-2-yl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488369
N-[2-[4-(aminomethyl)phenyl]ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide
CID 174355337
1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122352598
ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylate
CID 58654382

Frequently Asked Questions

What is the IUPAC name of N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide (CID 143237266) is N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide is Cc1cc(CNC(=O)C2CCCN2C[C@@H]2CCCC(C(F)(F)F)C2)nc(-n2ccnc2)n1.
What is the InChIKey of N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is HFXLGIHLLORJBR-LRYGQEGESA-N. The full InChI is InChI=1S/C22H29F3N6O/c1-15-10-18(29-21(28-15)31-9-7-26-14-31)12-27-20(32)19-6-3-8-30(19)13-16-4-2-5-17(11-16)22(23,24)25/h7,9-10,14,16-17,19H,2-6,8,11-13H2,1H3,(H,27,32)/t16-,17?,19?/m1/s1.
What are the key properties of N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide?
N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 450.51 g/mol, XLogP of 3.42, 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-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143237266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).