N-[[3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-[(5R)-5-ethyl-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C24H28F5N6P — CID 143813206

About N-[[3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-[(5R)-5-ethyl-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine

N-[[3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-[(5R)-5-ethyl-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 143813206) has the molecular formula C24H28F5N6P and a molecular weight of 526.49 g/mol. Its IUPAC name is N-[[3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-[(5R)-5-ethyl-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[[3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-[(5R)-5-ethyl-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• PubChem CID: 143813206
• Molecular Formula: C24H28F5N6P
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.20
• IUPAC Name: N-[[3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-[(5R)-5-ethyl-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• SMILES: CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)P)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C
• InChI: InChI=1S/C24H28F5N6P/c1-4-20-8-21(14-33(20)2)35(22-30-9-16(10-31-22)17-11-32-34(3)13-17)12-15-5-18(23(25,26)27)7-19(6-15)24(28,29)36/h5-7,9-11,13,20-21H,4,8,12,14,36H2,1-3H3/t20-,21?/m1/s1
• InChIKey: GMNHCHNMWQUJDD-VQCQRNETSA-N
• XLogP: 5.31
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-[(5R)-5-ethyl-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

The IUPAC name of N-[[3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-[(5R)-5-ethyl-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 143813206) is N-[[3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-[(5R)-5-ethyl-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[[3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-[(5R)-5-ethyl-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

The canonical SMILES for N-[[3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-[(5R)-5-ethyl-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine is CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)P)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C.

What is the InChIKey of N-[[3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-[(5R)-5-ethyl-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

The InChIKey is GMNHCHNMWQUJDD-VQCQRNETSA-N. The full InChI is InChI=1S/C24H28F5N6P/c1-4-20-8-21(14-33(20)2)35(22-30-9-16(10-31-22)17-11-32-34(3)13-17)12-15-5-18(23(25,26)27)7-19(6-15)24(28,29)36/h5-7,9-11,13,20-21H,4,8,12,14,36H2,1-3H3/t20-,21?/m1/s1.

What are the key properties of N-[[3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-[(5R)-5-ethyl-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

N-[[3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-[(5R)-5-ethyl-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 526.49 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-[(5R)-5-ethyl-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 143813206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).