2,2,2-trichloroethyl N-[4-[4-[(4-fluorophenyl)-methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate

C33H28Cl3FN6O3S — CID 67040562

About 2,2,2-trichloroethyl N-[4-[4-[(4-fluorophenyl)-methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate

2,2,2-trichloroethyl N-[4-[4-[(4-fluorophenyl)-methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate (PubChem CID 67040562) has the molecular formula C33H28Cl3FN6O3S and a molecular weight of 714.05 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[4-[4-[(4-fluorophenyl)-methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl N-[4-[4-[(4-fluorophenyl)-methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
• PubChem CID: 67040562
• Molecular Formula: C33H28Cl3FN6O3S
• Molecular Weight: 714.05 g/mol
• Exact Mass: 712.10
• IUPAC Name: 2,2,2-trichloroethyl N-[4-[4-[(4-fluorophenyl)-methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
• SMILES: CC(C)c1ccc2c(Nc3cc(C(=O)N(C)c4ccc(F)cc4)ccc3Sc3ccc(NC(=O)OCC(Cl)(Cl)Cl)cc3)ncnc2n1
• InChI: InChI=1S/C33H28Cl3FN6O3S/c1-19(2)26-14-13-25-29(41-26)38-18-39-30(25)42-27-16-20(31(44)43(3)23-9-5-21(37)6-10-23)4-15-28(27)47-24-11-7-22(8-12-24)40-32(45)46-17-33(34,35)36/h4-16,18-19H,17H2,1-3H3,(H,40,45)(H,38,39,41,42)
• InChIKey: ABGIEFVZHDMHEL-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 109.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.05
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[4-[4-[(4-fluorophenyl)-methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?

The IUPAC name of 2,2,2-trichloroethyl N-[4-[4-[(4-fluorophenyl)-methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate (CID 67040562) is 2,2,2-trichloroethyl N-[4-[4-[(4-fluorophenyl)-methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate.

What is the SMILES notation for 2,2,2-trichloroethyl N-[4-[4-[(4-fluorophenyl)-methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?

The canonical SMILES for 2,2,2-trichloroethyl N-[4-[4-[(4-fluorophenyl)-methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate is CC(C)c1ccc2c(Nc3cc(C(=O)N(C)c4ccc(F)cc4)ccc3Sc3ccc(NC(=O)OCC(Cl)(Cl)Cl)cc3)ncnc2n1.

What is the InChIKey of 2,2,2-trichloroethyl N-[4-[4-[(4-fluorophenyl)-methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?

The InChIKey is ABGIEFVZHDMHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl3FN6O3S/c1-19(2)26-14-13-25-29(41-26)38-18-39-30(25)42-27-16-20(31(44)43(3)23-9-5-21(37)6-10-23)4-15-28(27)47-24-11-7-22(8-12-24)40-32(45)46-17-33(34,35)36/h4-16,18-19H,17H2,1-3H3,(H,40,45)(H,38,39,41,42).

What are the key properties of 2,2,2-trichloroethyl N-[4-[4-[(4-fluorophenyl)-methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?

2,2,2-trichloroethyl N-[4-[4-[(4-fluorophenyl)-methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate has a molecular weight of 714.05 g/mol, XLogP of 9.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl N-[4-[4-[(4-fluorophenyl)-methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 67040562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).