N-[4-[2-[bis(prop-2-enyl)amino]-1,1-difluoro-2-oxoethyl]-2-carbamoyl-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C25H22BrClF2N6O3 — CID 168933115

About N-[4-[2-[bis(prop-2-enyl)amino]-1,1-difluoro-2-oxoethyl]-2-carbamoyl-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

N-[4-[2-[bis(prop-2-enyl)amino]-1,1-difluoro-2-oxoethyl]-2-carbamoyl-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 168933115) has the molecular formula C25H22BrClF2N6O3 and a molecular weight of 607.84 g/mol. Its IUPAC name is N-[4-[2-[bis(prop-2-enyl)amino]-1,1-difluoro-2-oxoethyl]-2-carbamoyl-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[bis(prop-2-enyl)amino]-1,1-difluoro-2-oxoethyl]-2-carbamoyl-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• PubChem CID: 168933115
• Molecular Formula: C25H22BrClF2N6O3
• Molecular Weight: 607.84 g/mol
• Exact Mass: 606.06
• IUPAC Name: N-[4-[2-[bis(prop-2-enyl)amino]-1,1-difluoro-2-oxoethyl]-2-carbamoyl-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• SMILES: C=CCN(CC=C)C(=O)C(F)(F)c1cc(C)c(NC(=O)c2cc(Br)nn2-c2ncccc2Cl)c(C(N)=O)c1
• InChI: InChI=1S/C25H22BrClF2N6O3/c1-4-9-34(10-5-2)24(38)25(28,29)15-11-14(3)20(16(12-15)21(30)36)32-23(37)18-13-19(26)33-35(18)22-17(27)7-6-8-31-22/h4-8,11-13H,1-2,9-10H2,3H3,(H2,30,36)(H,32,37)
• InChIKey: PEBRUIJCJSTADN-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 123.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.84
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[bis(prop-2-enyl)amino]-1,1-difluoro-2-oxoethyl]-2-carbamoyl-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The IUPAC name of N-[4-[2-[bis(prop-2-enyl)amino]-1,1-difluoro-2-oxoethyl]-2-carbamoyl-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 168933115) is N-[4-[2-[bis(prop-2-enyl)amino]-1,1-difluoro-2-oxoethyl]-2-carbamoyl-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[4-[2-[bis(prop-2-enyl)amino]-1,1-difluoro-2-oxoethyl]-2-carbamoyl-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The canonical SMILES for N-[4-[2-[bis(prop-2-enyl)amino]-1,1-difluoro-2-oxoethyl]-2-carbamoyl-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is C=CCN(CC=C)C(=O)C(F)(F)c1cc(C)c(NC(=O)c2cc(Br)nn2-c2ncccc2Cl)c(C(N)=O)c1.

What is the InChIKey of N-[4-[2-[bis(prop-2-enyl)amino]-1,1-difluoro-2-oxoethyl]-2-carbamoyl-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The InChIKey is PEBRUIJCJSTADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClF2N6O3/c1-4-9-34(10-5-2)24(38)25(28,29)15-11-14(3)20(16(12-15)21(30)36)32-23(37)18-13-19(26)33-35(18)22-17(27)7-6-8-31-22/h4-8,11-13H,1-2,9-10H2,3H3,(H2,30,36)(H,32,37).

What are the key properties of N-[4-[2-[bis(prop-2-enyl)amino]-1,1-difluoro-2-oxoethyl]-2-carbamoyl-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

N-[4-[2-[bis(prop-2-enyl)amino]-1,1-difluoro-2-oxoethyl]-2-carbamoyl-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 607.84 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[bis(prop-2-enyl)amino]-1,1-difluoro-2-oxoethyl]-2-carbamoyl-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 168933115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).