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

C30H34F6N6O — CID 42634256

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

[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-cyclohexylmethanone (PubChem CID 42634256) has the molecular formula C30H34F6N6O and a molecular weight of 608.63 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-ethylpyrrolidin-1-yl]-cyclohexylmethanone.

Molecular Properties

• Compound Name: [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-cyclohexylmethanone
• PubChem CID: 42634256
• Molecular Formula: C30H34F6N6O
• Molecular Weight: 608.63 g/mol
• Exact Mass: 608.27
• IUPAC Name: [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-cyclohexylmethanone
• 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)C1CCCCC1
• InChI: InChI=1S/C30H34F6N6O/c1-3-25-12-26(18-41(25)27(43)20-7-5-4-6-8-20)42(28-37-13-21(14-38-28)22-15-39-40(2)17-22)16-19-9-23(29(31,32)33)11-24(10-19)30(34,35)36/h9-11,13-15,17,20,25-26H,3-8,12,16,18H2,1-2H3/t25-,26+/m1/s1
• InChIKey: OMEMBEXNWIPJBE-FTJBHMTQSA-N
• XLogP: 6.88
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.63
LogP ≤ 5	6.88
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-ethylpyrrolidin-1-yl]-cyclohexylmethanone?

The IUPAC name of [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-cyclohexylmethanone (CID 42634256) is [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-cyclohexylmethanone.

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-ethylpyrrolidin-1-yl]-cyclohexylmethanone?

The canonical SMILES for [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-cyclohexylmethanone 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)C1CCCCC1.

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

The InChIKey is OMEMBEXNWIPJBE-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H34F6N6O/c1-3-25-12-26(18-41(25)27(43)20-7-5-4-6-8-20)42(28-37-13-21(14-38-28)22-15-39-40(2)17-22)16-19-9-23(29(31,32)33)11-24(10-19)30(34,35)36/h9-11,13-15,17,20,25-26H,3-8,12,16,18H2,1-2H3/t25-,26+/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-ethylpyrrolidin-1-yl]-cyclohexylmethanone?

[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-cyclohexylmethanone has a molecular weight of 608.63 g/mol, XLogP of 6.88, 7 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-ethylpyrrolidin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 42634256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).