4-bromo-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-[di(propan-2-yl)amino]phosphoryl]-3-methylpyrazol-5-yl]benzamide

About 4-bromo-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-[di(propan-2-yl)amino]phosphoryl]-3-methylpyrazol-5-yl]benzamide

4-bromo-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-[di(propan-2-yl)amino]phosphoryl]-3-methylpyrazol-5-yl]benzamide (PubChem CID 5166307) has the molecular formula C27H32BrF2N6O2PS and a molecular weight of 653.53 g/mol. Its IUPAC name is 4-bromo-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-[di(propan-2-yl)amino]phosphoryl]-3-methylpyrazol-5-yl]benzamide.

Molecular Properties

Compound Name	4-bromo-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-[di(propan-2-yl)amino]phosphoryl]-3-methylpyrazol-5-yl]benzamide
PubChem CID	5166307
Molecular Formula	C27H32BrF2N6O2PS
Molecular Weight	653.53 g/mol
Exact Mass	652.12
IUPAC Name	4-bromo-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-[di(propan-2-yl)amino]phosphoryl]-3-methylpyrazol-5-yl]benzamide
SMILES	Cc1nn(CCC#N)c(NC(=O)c2ccc(Br)cc2)c1P(=O)(Nc1ccc(SC(F)F)cc1)N(C(C)C)C(C)C
InChI	InChI=1S/C27H32BrF2N6O2PS/c1-17(2)36(18(3)4)39(38,34-22-11-13-23(14-12-22)40-27(29)30)24-19(5)33-35(16-6-15-31)25(24)32-26(37)20-7-9-21(28)10-8-20/h7-14,17-18,27H,6,16H2,1-5H3,(H,32,37)(H,34,38)
InChIKey	OPQPNESHAMODFW-UHFFFAOYSA-N
XLogP	7.48
TPSA	103.05 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.53
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-[di(propan-2-yl)amino]phosphoryl]-3-methylpyrazol-5-yl]benzamide?

The IUPAC name of 4-bromo-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-[di(propan-2-yl)amino]phosphoryl]-3-methylpyrazol-5-yl]benzamide (CID 5166307) is 4-bromo-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-[di(propan-2-yl)amino]phosphoryl]-3-methylpyrazol-5-yl]benzamide.

What is the SMILES notation for 4-bromo-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-[di(propan-2-yl)amino]phosphoryl]-3-methylpyrazol-5-yl]benzamide?

The canonical SMILES for 4-bromo-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-[di(propan-2-yl)amino]phosphoryl]-3-methylpyrazol-5-yl]benzamide is Cc1nn(CCC#N)c(NC(=O)c2ccc(Br)cc2)c1P(=O)(Nc1ccc(SC(F)F)cc1)N(C(C)C)C(C)C.

What is the InChIKey of 4-bromo-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-[di(propan-2-yl)amino]phosphoryl]-3-methylpyrazol-5-yl]benzamide?

The InChIKey is OPQPNESHAMODFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrF2N6O2PS/c1-17(2)36(18(3)4)39(38,34-22-11-13-23(14-12-22)40-27(29)30)24-19(5)33-35(16-6-15-31)25(24)32-26(37)20-7-9-21(28)10-8-20/h7-14,17-18,27H,6,16H2,1-5H3,(H,32,37)(H,34,38).

What are the key properties of 4-bromo-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-[di(propan-2-yl)amino]phosphoryl]-3-methylpyrazol-5-yl]benzamide?

4-bromo-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-[di(propan-2-yl)amino]phosphoryl]-3-methylpyrazol-5-yl]benzamide has a molecular weight of 653.53 g/mol, XLogP of 7.48, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-[di(propan-2-yl)amino]phosphoryl]-3-methylpyrazol-5-yl]benzamide is sourced from PubChem (CID 5166307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).