3-bromo-2-(2-chloroethyl)-6-fluoro-N-[(2R)-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-3-(7-methyl-8-oxoimidazo[1,2-a]pyrazin-3-yl)-1-oxopropan-2-yl]benzamide

C32H31BrClF4N9O3 — CID 178139586

IUPAC3-bromo-2-(2-chloroethyl)-6-fluoro-N-[(2R)-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-3-(7-methyl-8-oxoimidazo[1,2-a]pyrazin-3-yl)-1-oxopropan-2-yl]benzamide
SMILESCc1ncc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)[C@@H](Cc2cnc3c(=O)n(C)ccn23)NC(=O)c2c(F)ccc(Br)c2CCCl)cn1
InChIInChI=1S/C32H31BrClF4N9O3/c1-17-39-13-18(14-40-17)24-12-25(32(36,37)38)44-47(24)16-31(2,3)43-28(48)23(11-19-15-41-27-30(50)45(4)9-10-46(19)27)42-29(49)26-20(7-8-34)21(33)5-6-22(26)35/h5-6,9-10,12-15,23H,7-8,11,16H2,1-4H3,(H,42,49)(H,43,48)/t23-/m1/s1
InChIKeyMTBOWPFBYSGBNB-HSZRJFAPSA-N
MW781.01 g/mol
LogP4.63
Rot. Bonds11

About 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[(2R)-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-3-(7-methyl-8-oxoimidazo[1,2-a]pyrazin-3-yl)-1-oxopropan-2-yl]benzamide

3-bromo-2-(2-chloroethyl)-6-fluoro-N-[(2R)-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-3-(7-methyl-8-oxoimidazo[1,2-a]pyrazin-3-yl)-1-oxopropan-2-yl]benzamide (PubChem CID 178139586) has the molecular formula C32H31BrClF4N9O3 and a molecular weight of 781.01 g/mol. Its IUPAC name is 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[(2R)-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-3-(7-methyl-8-oxoimidazo[1,2-a]pyrazin-3-yl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-2-(2-chloroethyl)-6-fluoro-N-[(2R)-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-3-(7-methyl-8-oxoimidazo[1,2-a]pyrazin-3-yl)-1-oxopropan-2-yl]benzamide
PubChem CID178139586
Molecular FormulaC32H31BrClF4N9O3
Molecular Weight781.01 g/mol
Exact Mass779.14
IUPAC Name3-bromo-2-(2-chloroethyl)-6-fluoro-N-[(2R)-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-3-(7-methyl-8-oxoimidazo[1,2-a]pyrazin-3-yl)-1-oxopropan-2-yl]benzamide
SMILESCc1ncc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)[C@@H](Cc2cnc3c(=O)n(C)ccn23)NC(=O)c2c(F)ccc(Br)c2CCCl)cn1
InChIInChI=1S/C32H31BrClF4N9O3/c1-17-39-13-18(14-40-17)24-12-25(32(36,37)38)44-47(24)16-31(2,3)43-28(48)23(11-19-15-41-27-30(50)45(4)9-10-46(19)27)42-29(49)26-20(7-8-34)21(33)5-6-22(26)35/h5-6,9-10,12-15,23H,7-8,11,16H2,1-4H3,(H,42,49)(H,43,48)/t23-/m1/s1
InChIKeyMTBOWPFBYSGBNB-HSZRJFAPSA-N
XLogP4.63
TPSA141.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500781.01
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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)-6-fluoro-N-[(2R)-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-3-(7-methyl-8-oxoimidazo[1,2-a]pyrazin-3-yl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[(2R)-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-3-(7-methyl-8-oxoimidazo[1,2-a]pyrazin-3-yl)-1-oxopropan-2-yl]benzamide (CID 178139586) is 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[(2R)-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-3-(7-methyl-8-oxoimidazo[1,2-a]pyrazin-3-yl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[(2R)-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-3-(7-methyl-8-oxoimidazo[1,2-a]pyrazin-3-yl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[(2R)-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-3-(7-methyl-8-oxoimidazo[1,2-a]pyrazin-3-yl)-1-oxopropan-2-yl]benzamide is Cc1ncc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)[C@@H](Cc2cnc3c(=O)n(C)ccn23)NC(=O)c2c(F)ccc(Br)c2CCCl)cn1.
What is the InChIKey of 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[(2R)-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-3-(7-methyl-8-oxoimidazo[1,2-a]pyrazin-3-yl)-1-oxopropan-2-yl]benzamide?
The InChIKey is MTBOWPFBYSGBNB-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H31BrClF4N9O3/c1-17-39-13-18(14-40-17)24-12-25(32(36,37)38)44-47(24)16-31(2,3)43-28(48)23(11-19-15-41-27-30(50)45(4)9-10-46(19)27)42-29(49)26-20(7-8-34)21(33)5-6-22(26)35/h5-6,9-10,12-15,23H,7-8,11,16H2,1-4H3,(H,42,49)(H,43,48)/t23-/m1/s1.
What are the key properties of 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[(2R)-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-3-(7-methyl-8-oxoimidazo[1,2-a]pyrazin-3-yl)-1-oxopropan-2-yl]benzamide?
3-bromo-2-(2-chloroethyl)-6-fluoro-N-[(2R)-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-3-(7-methyl-8-oxoimidazo[1,2-a]pyrazin-3-yl)-1-oxopropan-2-yl]benzamide has a molecular weight of 781.01 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[(2R)-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-3-(7-methyl-8-oxoimidazo[1,2-a]pyrazin-3-yl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 178139586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).