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

C28H31F6N7O — CID 42635494

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

[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 42635494) has the molecular formula C28H31F6N7O and a molecular weight of 595.59 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]-pyrrolidin-1-ylmethanone.

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]-pyrrolidin-1-ylmethanone
• PubChem CID: 42635494
• Molecular Formula: C28H31F6N7O
• Molecular Weight: 595.59 g/mol
• Exact Mass: 595.25
• IUPAC Name: [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-pyrrolidin-1-ylmethanone
• 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)N1CCCC1
• InChI: InChI=1S/C28H31F6N7O/c1-3-23-11-24(17-41(23)26(42)39-6-4-5-7-39)40(25-35-12-19(13-36-25)20-14-37-38(2)16-20)15-18-8-21(27(29,30)31)10-22(9-18)28(32,33)34/h8-10,12-14,16,23-24H,3-7,11,15,17H2,1-2H3/t23-,24+/m1/s1
• InChIKey: MQIGELAFUYQGDB-RPWUZVMVSA-N
• XLogP: 5.99
• TPSA: 70.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.59
LogP ≤ 5	5.99
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]-pyrrolidin-1-ylmethanone?

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]-pyrrolidin-1-ylmethanone (CID 42635494) is [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-pyrrolidin-1-ylmethanone.

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]-pyrrolidin-1-ylmethanone?

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]-pyrrolidin-1-ylmethanone 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)N1CCCC1.

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]-pyrrolidin-1-ylmethanone?

The InChIKey is MQIGELAFUYQGDB-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H31F6N7O/c1-3-23-11-24(17-41(23)26(42)39-6-4-5-7-39)40(25-35-12-19(13-36-25)20-14-37-38(2)16-20)15-18-8-21(27(29,30)31)10-22(9-18)28(32,33)34/h8-10,12-14,16,23-24H,3-7,11,15,17H2,1-2H3/t23-,24+/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]-pyrrolidin-1-ylmethanone?

[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 595.59 g/mol, XLogP of 5.99, 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-ethylpyrrolidin-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42635494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).