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

C26H31Br2N6O2P — CID 4524632

IUPAC4-bromo-N-[4-[(4-bromoanilino)-[di(propan-2-yl)amino]phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide
SMILESCc1nn(CCC#N)c(NC(=O)c2ccc(Br)cc2)c1P(=O)(Nc1ccc(Br)cc1)N(C(C)C)C(C)C
InChIInChI=1S/C26H31Br2N6O2P/c1-17(2)34(18(3)4)37(36,32-23-13-11-22(28)12-14-23)24-19(5)31-33(16-6-15-29)25(24)30-26(35)20-7-9-21(27)10-8-20/h7-14,17-18H,6,16H2,1-5H3,(H,30,35)(H,32,36)
InChIKeyKTOCSYMSMOQFKP-UHFFFAOYSA-N
MW650.36 g/mol
LogP6.93
Rot. Bonds10

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

4-bromo-N-[4-[(4-bromoanilino)-[di(propan-2-yl)amino]phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide (PubChem CID 4524632) has the molecular formula C26H31Br2N6O2P and a molecular weight of 650.36 g/mol. Its IUPAC name is 4-bromo-N-[4-[(4-bromoanilino)-[di(propan-2-yl)amino]phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-[(4-bromoanilino)-[di(propan-2-yl)amino]phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide
PubChem CID4524632
Molecular FormulaC26H31Br2N6O2P
Molecular Weight650.36 g/mol
Exact Mass648.06
IUPAC Name4-bromo-N-[4-[(4-bromoanilino)-[di(propan-2-yl)amino]phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide
SMILESCc1nn(CCC#N)c(NC(=O)c2ccc(Br)cc2)c1P(=O)(Nc1ccc(Br)cc1)N(C(C)C)C(C)C
InChIInChI=1S/C26H31Br2N6O2P/c1-17(2)34(18(3)4)37(36,32-23-13-11-22(28)12-14-23)24-19(5)31-33(16-6-15-29)25(24)30-26(35)20-7-9-21(27)10-8-20/h7-14,17-18H,6,16H2,1-5H3,(H,30,35)(H,32,36)
InChIKeyKTOCSYMSMOQFKP-UHFFFAOYSA-N
XLogP6.93
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.36
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-[(4-bromoanilino)-[di(propan-2-yl)amino]phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide?
The IUPAC name of 4-bromo-N-[4-[(4-bromoanilino)-[di(propan-2-yl)amino]phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide (CID 4524632) is 4-bromo-N-[4-[(4-bromoanilino)-[di(propan-2-yl)amino]phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-[(4-bromoanilino)-[di(propan-2-yl)amino]phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide?
The canonical SMILES for 4-bromo-N-[4-[(4-bromoanilino)-[di(propan-2-yl)amino]phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide is Cc1nn(CCC#N)c(NC(=O)c2ccc(Br)cc2)c1P(=O)(Nc1ccc(Br)cc1)N(C(C)C)C(C)C.
What is the InChIKey of 4-bromo-N-[4-[(4-bromoanilino)-[di(propan-2-yl)amino]phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide?
The InChIKey is KTOCSYMSMOQFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Br2N6O2P/c1-17(2)34(18(3)4)37(36,32-23-13-11-22(28)12-14-23)24-19(5)31-33(16-6-15-29)25(24)30-26(35)20-7-9-21(27)10-8-20/h7-14,17-18H,6,16H2,1-5H3,(H,30,35)(H,32,36).
What are the key properties of 4-bromo-N-[4-[(4-bromoanilino)-[di(propan-2-yl)amino]phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide?
4-bromo-N-[4-[(4-bromoanilino)-[di(propan-2-yl)amino]phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide has a molecular weight of 650.36 g/mol, XLogP of 6.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[(4-bromoanilino)-[di(propan-2-yl)amino]phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide is sourced from PubChem (CID 4524632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).