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

C26H29F6N7O — CID 42632980

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

(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-N,N-dimethylpyrrolidine-1-carboxamide (PubChem CID 42632980) has the molecular formula C26H29F6N7O and a molecular weight of 569.55 g/mol. Its IUPAC name is (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-N,N-dimethylpyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-N,N-dimethylpyrrolidine-1-carboxamide
• PubChem CID: 42632980
• Molecular Formula: C26H29F6N7O
• Molecular Weight: 569.55 g/mol
• Exact Mass: 569.23
• IUPAC Name: (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-N,N-dimethylpyrrolidine-1-carboxamide
• SMILES: 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)N(C)C
• InChI: InChI=1S/C26H29F6N7O/c1-5-21-9-22(15-39(21)24(40)36(2)3)38(23-33-10-17(11-34-23)18-12-35-37(4)14-18)13-16-6-19(25(27,28)29)8-20(7-16)26(30,31)32/h6-8,10-12,14,21-22H,5,9,13,15H2,1-4H3/t21-,22+/m1/s1
• InChIKey: FAHMNJNQQWSUFF-YADHBBJMSA-N
• XLogP: 5.46
• TPSA: 70.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.55
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-N,N-dimethylpyrrolidine-1-carboxamide?

The IUPAC name of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-N,N-dimethylpyrrolidine-1-carboxamide (CID 42632980) is (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-N,N-dimethylpyrrolidine-1-carboxamide.

What is the SMILES notation for (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-N,N-dimethylpyrrolidine-1-carboxamide?

The canonical SMILES for (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-N,N-dimethylpyrrolidine-1-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)N(C)C.

What is the InChIKey of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-N,N-dimethylpyrrolidine-1-carboxamide?

The InChIKey is FAHMNJNQQWSUFF-YADHBBJMSA-N. The full InChI is InChI=1S/C26H29F6N7O/c1-5-21-9-22(15-39(21)24(40)36(2)3)38(23-33-10-17(11-34-23)18-12-35-37(4)14-18)13-16-6-19(25(27,28)29)8-20(7-16)26(30,31)32/h6-8,10-12,14,21-22H,5,9,13,15H2,1-4H3/t21-,22+/m1/s1.

What are the key properties of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-N,N-dimethylpyrrolidine-1-carboxamide?

(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-N,N-dimethylpyrrolidine-1-carboxamide has a molecular weight of 569.55 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-N,N-dimethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 42632980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).