4-bromo-N-[[(2R)-2-fluoro-3-methylcyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide

C18H17BrF2N4O2 — CID 166106229

IUPAC4-bromo-N-[[(2R)-2-fluoro-3-methylcyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide
SMILESCC1C(CN(CC(=O)Nc2ncc(F)cn2)C(=O)c2ccc(Br)cc2)[C@@H]1F
InChIInChI=1S/C18H17BrF2N4O2/c1-10-14(16(10)21)8-25(17(27)11-2-4-12(19)5-3-11)9-15(26)24-18-22-6-13(20)7-23-18/h2-7,10,14,16H,8-9H2,1H3,(H,22,23,24,26)/t10?,14?,16-/m1/s1
InChIKeyAONXMFKOXAXMLC-DARSQCIJSA-N
MW439.26 g/mol
LogP3.06
Rot. Bonds6

About 4-bromo-N-[[(2R)-2-fluoro-3-methylcyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide

4-bromo-N-[[(2R)-2-fluoro-3-methylcyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide (PubChem CID 166106229) has the molecular formula C18H17BrF2N4O2 and a molecular weight of 439.26 g/mol. Its IUPAC name is 4-bromo-N-[[(2R)-2-fluoro-3-methylcyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[[(2R)-2-fluoro-3-methylcyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide
PubChem CID166106229
Molecular FormulaC18H17BrF2N4O2
Molecular Weight439.26 g/mol
Exact Mass438.05
IUPAC Name4-bromo-N-[[(2R)-2-fluoro-3-methylcyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide
SMILESCC1C(CN(CC(=O)Nc2ncc(F)cn2)C(=O)c2ccc(Br)cc2)[C@@H]1F
InChIInChI=1S/C18H17BrF2N4O2/c1-10-14(16(10)21)8-25(17(27)11-2-4-12(19)5-3-11)9-15(26)24-18-22-6-13(20)7-23-18/h2-7,10,14,16H,8-9H2,1H3,(H,22,23,24,26)/t10?,14?,16-/m1/s1
InChIKeyAONXMFKOXAXMLC-DARSQCIJSA-N
XLogP3.06
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[[(2R)-2-fluorocyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide;ethane
CID 166106443
4-cyclopropyl-N-[(2,2-difluorocyclopropyl)methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide
CID 169212389
4-bromobenzaldehyde;2-[[(2S)-2-fluorocyclopropyl]methyl-methylamino]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 166106422
N-[2-[(5-chloropyrimidin-2-yl)amino]-2-oxoethyl]-3-fluoro-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-(trifluoromethyl)benzamide;ethane
CID 169212138
N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-oxoethyl]-N-(cyclopropylmethyl)-4-(trifluoromethyl)benzamide
CID 163371556
4-bromo-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propylbenzamide
CID 27793697
4-cyclopropyl-N-[[(1S)-2,2-difluorocyclopropyl]methyl]-3-fluoro-N-[2-[(5-methylpyrimidin-2-yl)amino]-2-oxoethyl]benzamide;molecular hydrogen
CID 169212201
2-[(1S,2R)-2-fluorocyclopropyl]-4-(1-fluoroethenyl)-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-N-methylbenzamide;molecular hydrogen
CID 163371695
4-bromo-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 8892305
N-(cyclohexylmethyl)-4-fluoro-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 42770363
4-fluoro-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 3660092
4-bromo-N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 4044086

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[(2R)-2-fluoro-3-methylcyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide?
The IUPAC name of 4-bromo-N-[[(2R)-2-fluoro-3-methylcyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide (CID 166106229) is 4-bromo-N-[[(2R)-2-fluoro-3-methylcyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[[(2R)-2-fluoro-3-methylcyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide?
The canonical SMILES for 4-bromo-N-[[(2R)-2-fluoro-3-methylcyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide is CC1C(CN(CC(=O)Nc2ncc(F)cn2)C(=O)c2ccc(Br)cc2)[C@@H]1F.
What is the InChIKey of 4-bromo-N-[[(2R)-2-fluoro-3-methylcyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide?
The InChIKey is AONXMFKOXAXMLC-DARSQCIJSA-N. The full InChI is InChI=1S/C18H17BrF2N4O2/c1-10-14(16(10)21)8-25(17(27)11-2-4-12(19)5-3-11)9-15(26)24-18-22-6-13(20)7-23-18/h2-7,10,14,16H,8-9H2,1H3,(H,22,23,24,26)/t10?,14?,16-/m1/s1.
What are the key properties of 4-bromo-N-[[(2R)-2-fluoro-3-methylcyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide?
4-bromo-N-[[(2R)-2-fluoro-3-methylcyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide has a molecular weight of 439.26 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[(2R)-2-fluoro-3-methylcyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 166106229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).