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

C30H34F6N8O2 — CID 42635675

IUPAC1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone
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)N1CCN(C(C)=O)CC1
InChIInChI=1S/C30H34F6N8O2/c1-4-25-12-26(18-44(25)28(46)42-7-5-41(6-8-42)19(2)45)43(27-37-13-21(14-38-27)22-15-39-40(3)17-22)16-20-9-23(29(31,32)33)11-24(10-20)30(34,35)36/h9-11,13-15,17,25-26H,4-8,12,16,18H2,1-3H3/t25-,26+/m1/s1
InChIKeyXOTDVHUMSOWBMS-FTJBHMTQSA-N
MW652.64 g/mol
LogP5.06
Rot. Bonds6

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

1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone (PubChem CID 42635675) has the molecular formula C30H34F6N8O2 and a molecular weight of 652.64 g/mol. Its IUPAC name is 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone
PubChem CID42635675
Molecular FormulaC30H34F6N8O2
Molecular Weight652.64 g/mol
Exact Mass652.27
IUPAC Name1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone
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)N1CCN(C(C)=O)CC1
InChIInChI=1S/C30H34F6N8O2/c1-4-25-12-26(18-44(25)28(46)42-7-5-41(6-8-42)19(2)45)43(27-37-13-21(14-38-27)22-15-39-40(3)17-22)16-20-9-23(29(31,32)33)11-24(10-20)30(34,35)36/h9-11,13-15,17,25-26H,4-8,12,16,18H2,1-3H3/t25-,26+/m1/s1
InChIKeyXOTDVHUMSOWBMS-FTJBHMTQSA-N
XLogP5.06
TPSA90.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.64
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone (CID 42635675) is 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone 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)N1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is XOTDVHUMSOWBMS-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H34F6N8O2/c1-4-25-12-26(18-44(25)28(46)42-7-5-41(6-8-42)19(2)45)43(27-37-13-21(14-38-27)22-15-39-40(3)17-22)16-20-9-23(29(31,32)33)11-24(10-20)30(34,35)36/h9-11,13-15,17,25-26H,4-8,12,16,18H2,1-3H3/t25-,26+/m1/s1.
What are the key properties of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone?
1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 652.64 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42635675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).