3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide

C29H31BrClF6N7O3 — CID 178139570

IUPAC3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide
SMILESCN1CCC(n2cc(C(F)(F)F)nc2CC(C)(C)NC(=O)[C@@H](Cc2cnn(C(F)F)c2)NC(=O)c2c(F)ccc(Br)c2CCCl)C1=O
InChIInChI=1S/C29H31BrClF6N7O3/c1-28(2,11-22-40-21(29(35,36)37)14-43(22)20-7-9-42(3)26(20)47)41-24(45)19(10-15-12-38-44(13-15)27(33)34)39-25(46)23-16(6-8-31)17(30)4-5-18(23)32/h4-5,12-14,19-20,27H,6-11H2,1-3H3,(H,39,46)(H,41,45)/t19-,20?/m1/s1
InChIKeyJDEQBEFMCQBIAO-FIWHBWSRSA-N
MW754.96 g/mol
LogP5.06
Rot. Bonds12

About 3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide

3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide (PubChem CID 178139570) has the molecular formula C29H31BrClF6N7O3 and a molecular weight of 754.96 g/mol. Its IUPAC name is 3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide
PubChem CID178139570
Molecular FormulaC29H31BrClF6N7O3
Molecular Weight754.96 g/mol
Exact Mass753.13
IUPAC Name3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide
SMILESCN1CCC(n2cc(C(F)(F)F)nc2CC(C)(C)NC(=O)[C@@H](Cc2cnn(C(F)F)c2)NC(=O)c2c(F)ccc(Br)c2CCCl)C1=O
InChIInChI=1S/C29H31BrClF6N7O3/c1-28(2,11-22-40-21(29(35,36)37)14-43(22)20-7-9-42(3)26(20)47)41-24(45)19(10-15-12-38-44(13-15)27(33)34)39-25(46)23-16(6-8-31)17(30)4-5-18(23)32/h4-5,12-14,19-20,27H,6-11H2,1-3H3,(H,39,46)(H,41,45)/t19-,20?/m1/s1
InChIKeyJDEQBEFMCQBIAO-FIWHBWSRSA-N
XLogP5.06
TPSA114.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.96
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide?
The IUPAC name of 3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide (CID 178139570) is 3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide.
What is the SMILES notation for 3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide?
The canonical SMILES for 3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide is CN1CCC(n2cc(C(F)(F)F)nc2CC(C)(C)NC(=O)[C@@H](Cc2cnn(C(F)F)c2)NC(=O)c2c(F)ccc(Br)c2CCCl)C1=O.
What is the InChIKey of 3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide?
The InChIKey is JDEQBEFMCQBIAO-FIWHBWSRSA-N. The full InChI is InChI=1S/C29H31BrClF6N7O3/c1-28(2,11-22-40-21(29(35,36)37)14-43(22)20-7-9-42(3)26(20)47)41-24(45)19(10-15-12-38-44(13-15)27(33)34)39-25(46)23-16(6-8-31)17(30)4-5-18(23)32/h4-5,12-14,19-20,27H,6-11H2,1-3H3,(H,39,46)(H,41,45)/t19-,20?/m1/s1.
What are the key properties of 3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide?
3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide has a molecular weight of 754.96 g/mol, XLogP of 5.06, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide is sourced from PubChem (CID 178139570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).