3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide

C29H28BrClF6N8O2 — CID 178139811

IUPAC3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide
SMILESCc1ncc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)[C@@H](Cc2cnn(C(F)F)c2)NC(=O)c2c(F)ccc(Br)c2CCCl)cn1
InChIInChI=1S/C29H28BrClF6N8O2/c1-15-38-11-17(12-39-15)22-9-23(29(35,36)37)43-45(22)14-28(2,3)42-25(46)21(8-16-10-40-44(13-16)27(33)34)41-26(47)24-18(6-7-31)19(30)4-5-20(24)32/h4-5,9-13,21,27H,6-8,14H2,1-3H3,(H,41,47)(H,42,46)/t21-/m1/s1
InChIKeyZUIZALWTUKZXTO-OAQYLSRUSA-N
MW749.94 g/mol
LogP5.88
Rot. Bonds12

About 3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-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-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide (PubChem CID 178139811) has the molecular formula C29H28BrClF6N8O2 and a molecular weight of 749.94 g/mol. Its IUPAC name is 3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-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-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide
PubChem CID178139811
Molecular FormulaC29H28BrClF6N8O2
Molecular Weight749.94 g/mol
Exact Mass748.11
IUPAC Name3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide
SMILESCc1ncc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)[C@@H](Cc2cnn(C(F)F)c2)NC(=O)c2c(F)ccc(Br)c2CCCl)cn1
InChIInChI=1S/C29H28BrClF6N8O2/c1-15-38-11-17(12-39-15)22-9-23(29(35,36)37)43-45(22)14-28(2,3)42-25(46)21(8-16-10-40-44(13-16)27(33)34)41-26(47)24-18(6-7-31)19(30)4-5-20(24)32/h4-5,9-13,21,27H,6-8,14H2,1-3H3,(H,41,47)(H,42,46)/t21-/m1/s1
InChIKeyZUIZALWTUKZXTO-OAQYLSRUSA-N
XLogP5.88
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.94
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-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-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide (CID 178139811) is 3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-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-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-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-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide is Cc1ncc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)[C@@H](Cc2cnn(C(F)F)c2)NC(=O)c2c(F)ccc(Br)c2CCCl)cn1.
What is the InChIKey of 3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide?
The InChIKey is ZUIZALWTUKZXTO-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H28BrClF6N8O2/c1-15-38-11-17(12-39-15)22-9-23(29(35,36)37)43-45(22)14-28(2,3)42-25(46)21(8-16-10-40-44(13-16)27(33)34)41-26(47)24-18(6-7-31)19(30)4-5-20(24)32/h4-5,9-13,21,27H,6-8,14H2,1-3H3,(H,41,47)(H,42,46)/t21-/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-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-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-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide has a molecular weight of 749.94 g/mol, XLogP of 5.88, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide is sourced from PubChem (CID 178139811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).