(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbaldehyde;(2R)-2-methoxybutane

C29H36F6N6O2 — CID 143813060

About (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbaldehyde;(2R)-2-methoxybutane

(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbaldehyde;(2R)-2-methoxybutane (PubChem CID 143813060) has the molecular formula C29H36F6N6O2 and a molecular weight of 614.64 g/mol. Its IUPAC name is (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbaldehyde;(2R)-2-methoxybutane.

Molecular Properties

• Compound Name: (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbaldehyde;(2R)-2-methoxybutane
• PubChem CID: 143813060
• Molecular Formula: C29H36F6N6O2
• Molecular Weight: 614.64 g/mol
• Exact Mass: 614.28
• IUPAC Name: (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbaldehyde;(2R)-2-methoxybutane
• SMILES: CC[C@@H](C)OC.CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C=O
• InChI: InChI=1S/C24H24F6N6O.C5H12O/c1-3-20-7-21(13-35(20)14-37)36(22-31-8-16(9-32-22)17-10-33-34(2)12-17)11-15-4-18(23(25,26)27)6-19(5-15)24(28,29)30;1-4-5(2)6-3/h4-6,8-10,12,14,20-21H,3,7,11,13H2,1-2H3;5H,4H2,1-3H3/t20-,21?;5-/m11/s1
• InChIKey: GUXZXWDERIHLSA-DLBRZWMXSA-N
• XLogP: 6.36
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.64
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbaldehyde;(2R)-2-methoxybutane?

The IUPAC name of (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbaldehyde;(2R)-2-methoxybutane (CID 143813060) is (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbaldehyde;(2R)-2-methoxybutane.

What is the SMILES notation for (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbaldehyde;(2R)-2-methoxybutane?

The canonical SMILES for (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbaldehyde;(2R)-2-methoxybutane is CC[C@@H](C)OC.CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C=O.

What is the InChIKey of (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbaldehyde;(2R)-2-methoxybutane?

The InChIKey is GUXZXWDERIHLSA-DLBRZWMXSA-N. The full InChI is InChI=1S/C24H24F6N6O.C5H12O/c1-3-20-7-21(13-35(20)14-37)36(22-31-8-16(9-32-22)17-10-33-34(2)12-17)11-15-4-18(23(25,26)27)6-19(5-15)24(28,29)30;1-4-5(2)6-3/h4-6,8-10,12,14,20-21H,3,7,11,13H2,1-2H3;5H,4H2,1-3H3/t20-,21?;5-/m11/s1.

What are the key properties of (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbaldehyde;(2R)-2-methoxybutane?

(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbaldehyde;(2R)-2-methoxybutane has a molecular weight of 614.64 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbaldehyde;(2R)-2-methoxybutane is sourced from PubChem (CID 143813060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).