3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide

C31H32BrClF6N8O3 — CID 178139880

IUPAC3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide
SMILESCC(C)(Cn1nc(C(F)(F)F)cc1-c1cnc(C(C)(C)O)nc1)NC(=O)[C@@H](Cc1cnn(C(F)F)c1)NC(=O)c1c(F)ccc(Br)c1CCCl
InChIInChI=1S/C31H32BrClF6N8O3/c1-29(2,15-47-22(10-23(45-47)31(37,38)39)17-12-40-27(41-13-17)30(3,4)50)44-25(48)21(9-16-11-42-46(14-16)28(35)36)43-26(49)24-18(7-8-33)19(32)5-6-20(24)34/h5-6,10-14,21,28,50H,7-9,15H2,1-4H3,(H,43,49)(H,44,48)/t21-/m1/s1
InChIKeyQFNPXUUEYZNMRH-OAQYLSRUSA-N
MW793.99 g/mol
LogP5.80
Rot. Bonds13

About 3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide

3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide (PubChem CID 178139880) has the molecular formula C31H32BrClF6N8O3 and a molecular weight of 793.99 g/mol. Its IUPAC name is 3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-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-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide
PubChem CID178139880
Molecular FormulaC31H32BrClF6N8O3
Molecular Weight793.99 g/mol
Exact Mass792.14
IUPAC Name3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide
SMILESCC(C)(Cn1nc(C(F)(F)F)cc1-c1cnc(C(C)(C)O)nc1)NC(=O)[C@@H](Cc1cnn(C(F)F)c1)NC(=O)c1c(F)ccc(Br)c1CCCl
InChIInChI=1S/C31H32BrClF6N8O3/c1-29(2,15-47-22(10-23(45-47)31(37,38)39)17-12-40-27(41-13-17)30(3,4)50)44-25(48)21(9-16-11-42-46(14-16)28(35)36)43-26(49)24-18(7-8-33)19(32)5-6-20(24)34/h5-6,10-14,21,28,50H,7-9,15H2,1-4H3,(H,43,49)(H,44,48)/t21-/m1/s1
InChIKeyQFNPXUUEYZNMRH-OAQYLSRUSA-N
XLogP5.80
TPSA139.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.99
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-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-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide (CID 178139880) is 3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-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-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-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-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide is CC(C)(Cn1nc(C(F)(F)F)cc1-c1cnc(C(C)(C)O)nc1)NC(=O)[C@@H](Cc1cnn(C(F)F)c1)NC(=O)c1c(F)ccc(Br)c1CCCl.
What is the InChIKey of 3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide?
The InChIKey is QFNPXUUEYZNMRH-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H32BrClF6N8O3/c1-29(2,15-47-22(10-23(45-47)31(37,38)39)17-12-40-27(41-13-17)30(3,4)50)44-25(48)21(9-16-11-42-46(14-16)28(35)36)43-26(49)24-18(7-8-33)19(32)5-6-20(24)34/h5-6,10-14,21,28,50H,7-9,15H2,1-4H3,(H,43,49)(H,44,48)/t21-/m1/s1.
What are the key properties of 3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide?
3-bromo-2-(2-chloroethyl)-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide has a molecular weight of 793.99 g/mol, XLogP of 5.80, 13 rotatable bonds, 3 hydrogen bond donors, and 9 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-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide is sourced from PubChem (CID 178139880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).