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

C27H32BrF2N6O2PS — CID 99678362

IUPAC4-bromo-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-[di(propan-2-yl)amino]phosphoryl]-3-methylpyrazol-5-yl]benzamide
SMILESCc1nn(CCC#N)c(NC(=O)c2ccc(Br)cc2)c1[P@@](=O)(Nc1ccc(SC(F)F)cc1)N(C(C)C)C(C)C
InChIInChI=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)/t39-/m1/s1
InChIKeyOPQPNESHAMODFW-LDLOPFEMSA-N
MW653.53 g/mol
LogP7.48
Rot. Bonds12

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 99678362) 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 Name4-bromo-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-[di(propan-2-yl)amino]phosphoryl]-3-methylpyrazol-5-yl]benzamide
PubChem CID99678362
Molecular FormulaC27H32BrF2N6O2PS
Molecular Weight653.53 g/mol
Exact Mass652.12
IUPAC Name4-bromo-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-[di(propan-2-yl)amino]phosphoryl]-3-methylpyrazol-5-yl]benzamide
SMILESCc1nn(CCC#N)c(NC(=O)c2ccc(Br)cc2)c1[P@@](=O)(Nc1ccc(SC(F)F)cc1)N(C(C)C)C(C)C
InChIInChI=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)/t39-/m1/s1
InChIKeyOPQPNESHAMODFW-LDLOPFEMSA-N
XLogP7.48
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.53
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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 99678362) 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)c1[P@@](=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-LDLOPFEMSA-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)/t39-/m1/s1.
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 99678362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).