4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)-N,N-dimethylpyrimidine-5-carboxamide

C35H40F6N10O2 — CID 59614407

IUPAC4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)-N,N-dimethylpyrimidine-5-carboxamide
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCC(O)CC2)ncc1C(=O)N(C)C
InChIInChI=1S/C35H40F6N10O2/c1-5-26-13-27(20-50(26)30-29(31(53)47(2)3)17-44-33(46-30)49-8-6-28(52)7-9-49)51(32-42-14-22(15-43-32)23-16-45-48(4)19-23)18-21-10-24(34(36,37)38)12-25(11-21)35(39,40)41/h10-12,14-17,19,26-28,52H,5-9,13,18,20H2,1-4H3/t26-,27+/m1/s1
InChIKeyCHASNNOHRMZUQR-SXOMAYOGSA-N
MW746.76 g/mol
LogP5.43
Rot. Bonds9

About 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)-N,N-dimethylpyrimidine-5-carboxamide

4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)-N,N-dimethylpyrimidine-5-carboxamide (PubChem CID 59614407) has the molecular formula C35H40F6N10O2 and a molecular weight of 746.76 g/mol. Its IUPAC name is 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)-N,N-dimethylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)-N,N-dimethylpyrimidine-5-carboxamide
PubChem CID59614407
Molecular FormulaC35H40F6N10O2
Molecular Weight746.76 g/mol
Exact Mass746.32
IUPAC Name4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)-N,N-dimethylpyrimidine-5-carboxamide
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCC(O)CC2)ncc1C(=O)N(C)C
InChIInChI=1S/C35H40F6N10O2/c1-5-26-13-27(20-50(26)30-29(31(53)47(2)3)17-44-33(46-30)49-8-6-28(52)7-9-49)51(32-42-14-22(15-43-32)23-16-45-48(4)19-23)18-21-10-24(34(36,37)38)12-25(11-21)35(39,40)41/h10-12,14-17,19,26-28,52H,5-9,13,18,20H2,1-4H3/t26-,27+/m1/s1
InChIKeyCHASNNOHRMZUQR-SXOMAYOGSA-N
XLogP5.43
TPSA119.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.76
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)-N,N-dimethylpyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)-N,N-dimethylpyrimidine-5-carboxamide?
The IUPAC name of 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)-N,N-dimethylpyrimidine-5-carboxamide (CID 59614407) is 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)-N,N-dimethylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)-N,N-dimethylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)-N,N-dimethylpyrimidine-5-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)CN1c1nc(N2CCC(O)CC2)ncc1C(=O)N(C)C.
What is the InChIKey of 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)-N,N-dimethylpyrimidine-5-carboxamide?
The InChIKey is CHASNNOHRMZUQR-SXOMAYOGSA-N. The full InChI is InChI=1S/C35H40F6N10O2/c1-5-26-13-27(20-50(26)30-29(31(53)47(2)3)17-44-33(46-30)49-8-6-28(52)7-9-49)51(32-42-14-22(15-43-32)23-16-45-48(4)19-23)18-21-10-24(34(36,37)38)12-25(11-21)35(39,40)41/h10-12,14-17,19,26-28,52H,5-9,13,18,20H2,1-4H3/t26-,27+/m1/s1.
What are the key properties of 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)-N,N-dimethylpyrimidine-5-carboxamide?
4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)-N,N-dimethylpyrimidine-5-carboxamide has a molecular weight of 746.76 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)-N,N-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 59614407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).