(2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperidine-2-carboxamide

C30H34F6N8O2 — CID 151889817

IUPAC(2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperidine-2-carboxamide
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)N1CCCC[C@H]1C(N)=O
InChIInChI=1S/C30H34F6N8O2/c1-3-23-11-24(17-44(23)28(46)42-7-5-4-6-25(42)26(37)45)43(27-38-12-19(13-39-27)20-14-40-41(2)16-20)15-18-8-21(29(31,32)33)10-22(9-18)30(34,35)36/h8-10,12-14,16,23-25H,3-7,11,15,17H2,1-2H3,(H2,37,45)/t23-,24+,25+/m1/s1
InChIKeySQMQLCGLRZXSEJ-DSITVLBTSA-N
MW652.64 g/mol
LogP5.23
Rot. Bonds7

About (2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperidine-2-carboxamide

(2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperidine-2-carboxamide (PubChem CID 151889817) has the molecular formula C30H34F6N8O2 and a molecular weight of 652.64 g/mol. Its IUPAC name is (2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperidine-2-carboxamide
PubChem CID151889817
Molecular FormulaC30H34F6N8O2
Molecular Weight652.64 g/mol
Exact Mass652.27
IUPAC Name(2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperidine-2-carboxamide
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)N1CCCC[C@H]1C(N)=O
InChIInChI=1S/C30H34F6N8O2/c1-3-23-11-24(17-44(23)28(46)42-7-5-4-6-25(42)26(37)45)43(27-38-12-19(13-39-27)20-14-40-41(2)16-20)15-18-8-21(29(31,32)33)10-22(9-18)30(34,35)36/h8-10,12-14,16,23-25H,3-7,11,15,17H2,1-2H3,(H2,37,45)/t23-,24+,25+/m1/s1
InChIKeySQMQLCGLRZXSEJ-DSITVLBTSA-N
XLogP5.23
TPSA113.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.64
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperidine-2-carboxamide with MolForge

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Related Compounds

2-Amino-5-(1-ethylpyrazol-4-yl)-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methylimidazol-4-one
CID 11990755
2-Amino-3-methyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
CID 15950005
2-Amino-5-(1-butylpyrazol-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
CID 15950006
2-Amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-one
CID 15950085
2-Amino-3-methyl-5-(1-methylpyrazol-4-yl)-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
CID 56679262
2-Amino-5-(1-ethylpyrazol-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
CID 56682567
1-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 72943654
2-Amino-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
CID 56658717
2-Amino-5-[1-(3,3-dimethylbutyl)pyrazol-4-yl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
CID 56658718
2-Amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-(1-propan-2-ylpyrazol-4-yl)imidazol-4-one
CID 56669107
2-Amino-5-(1-cyclopentylpyrazol-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
CID 56672294
2-Amino-5-[1-(2-cyclohexylethyl)pyrazol-4-yl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
CID 56682312

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperidine-2-carboxamide (CID 151889817) is (2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperidine-2-carboxamide is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)N1CCCC[C@H]1C(N)=O.
What is the InChIKey of (2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperidine-2-carboxamide?
The InChIKey is SQMQLCGLRZXSEJ-DSITVLBTSA-N. The full InChI is InChI=1S/C30H34F6N8O2/c1-3-23-11-24(17-44(23)28(46)42-7-5-4-6-25(42)26(37)45)43(27-38-12-19(13-39-27)20-14-40-41(2)16-20)15-18-8-21(29(31,32)33)10-22(9-18)30(34,35)36/h8-10,12-14,16,23-25H,3-7,11,15,17H2,1-2H3,(H2,37,45)/t23-,24+,25+/m1/s1.
What are the key properties of (2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperidine-2-carboxamide?
(2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperidine-2-carboxamide has a molecular weight of 652.64 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperidine-2-carboxamide is sourced from PubChem (CID 151889817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).