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

C29H33F6N7O — CID 86766384

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

[(2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-piperidin-1-ylmethanone (PubChem CID 86766384) has the molecular formula C29H33F6N7O and a molecular weight of 609.62 g/mol. Its IUPAC name is [(2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [(2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-piperidin-1-ylmethanone
• PubChem CID: 86766384
• Molecular Formula: C29H33F6N7O
• Molecular Weight: 609.62 g/mol
• Exact Mass: 609.27
• IUPAC Name: [(2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-piperidin-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)N1CCCCC1
• InChI: InChI=1S/C29H33F6N7O/c1-3-24-12-25(18-42(24)27(43)40-7-5-4-6-8-40)41(26-36-13-20(14-37-26)21-15-38-39(2)17-21)16-19-9-22(28(30,31)32)11-23(10-19)29(33,34)35/h9-11,13-15,17,24-25H,3-8,12,16,18H2,1-2H3/t24-,25+/m0/s1
• InChIKey: XYOQGBVCDWUURC-LOSJGSFVSA-N
• XLogP: 6.38
• TPSA: 70.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.62
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-piperidin-1-ylmethanone (CID 86766384) is [(2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-piperidin-1-ylmethanone.

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

The canonical SMILES for [(2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-piperidin-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)N1CCCCC1.

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

The InChIKey is XYOQGBVCDWUURC-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H33F6N7O/c1-3-24-12-25(18-42(24)27(43)40-7-5-4-6-8-40)41(26-36-13-20(14-37-26)21-15-38-39(2)17-21)16-19-9-22(28(30,31)32)11-23(10-19)29(33,34)35/h9-11,13-15,17,24-25H,3-8,12,16,18H2,1-2H3/t24-,25+/m0/s1.

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

[(2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-piperidin-1-ylmethanone has a molecular weight of 609.62 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 86766384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).