4-bromo-N-[[(2R)-2-fluorocyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide;ethane

C19H21BrF2N4O2 — CID 166106443

IUPAC4-bromo-N-[[(2R)-2-fluorocyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide;ethane
SMILESCC.O=C(CN(CC1C[C@H]1F)C(=O)c1ccc(Br)cc1)Nc1ncc(F)cn1
InChIInChI=1S/C17H15BrF2N4O2.C2H6/c18-12-3-1-10(2-4-12)16(26)24(8-11-5-14(11)20)9-15(25)23-17-21-6-13(19)7-22-17;1-2/h1-4,6-7,11,14H,5,8-9H2,(H,21,22,23,25);1-2H3/t11?,14-;/m1./s1
InChIKeyCVWRIPZZBMUOSP-RVFDVJBWSA-N
MW455.30 g/mol
LogP3.84
Rot. Bonds6

About 4-bromo-N-[[(2R)-2-fluorocyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide;ethane

4-bromo-N-[[(2R)-2-fluorocyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide;ethane (PubChem CID 166106443) has the molecular formula C19H21BrF2N4O2 and a molecular weight of 455.30 g/mol. Its IUPAC name is 4-bromo-N-[[(2R)-2-fluorocyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide;ethane.

Molecular Properties

Compound Name4-bromo-N-[[(2R)-2-fluorocyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide;ethane
PubChem CID166106443
Molecular FormulaC19H21BrF2N4O2
Molecular Weight455.30 g/mol
Exact Mass454.08
IUPAC Name4-bromo-N-[[(2R)-2-fluorocyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide;ethane
SMILESCC.O=C(CN(CC1C[C@H]1F)C(=O)c1ccc(Br)cc1)Nc1ncc(F)cn1
InChIInChI=1S/C17H15BrF2N4O2.C2H6/c18-12-3-1-10(2-4-12)16(26)24(8-11-5-14(11)20)9-15(25)23-17-21-6-13(19)7-22-17;1-2/h1-4,6-7,11,14H,5,8-9H2,(H,21,22,23,25);1-2H3/t11?,14-;/m1./s1
InChIKeyCVWRIPZZBMUOSP-RVFDVJBWSA-N
XLogP3.84
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.30
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[[(2R)-2-fluoro-3-methylcyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide
CID 166106229
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
4-cyclopropyl-N-[(2,2-difluorocyclopropyl)methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide
CID 169212389
CID 163371673
CID 163371673
N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-oxoethyl]-N-(cyclopropylmethyl)-4-(trifluoromethyl)benzamide
CID 163371556
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-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]benzamide
CID 166106292
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-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 8892305

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[(2R)-2-fluorocyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide;ethane?
The IUPAC name of 4-bromo-N-[[(2R)-2-fluorocyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide;ethane (CID 166106443) is 4-bromo-N-[[(2R)-2-fluorocyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide;ethane.
What is the SMILES notation for 4-bromo-N-[[(2R)-2-fluorocyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide;ethane?
The canonical SMILES for 4-bromo-N-[[(2R)-2-fluorocyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide;ethane is CC.O=C(CN(CC1C[C@H]1F)C(=O)c1ccc(Br)cc1)Nc1ncc(F)cn1.
What is the InChIKey of 4-bromo-N-[[(2R)-2-fluorocyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide;ethane?
The InChIKey is CVWRIPZZBMUOSP-RVFDVJBWSA-N. The full InChI is InChI=1S/C17H15BrF2N4O2.C2H6/c18-12-3-1-10(2-4-12)16(26)24(8-11-5-14(11)20)9-15(25)23-17-21-6-13(19)7-22-17;1-2/h1-4,6-7,11,14H,5,8-9H2,(H,21,22,23,25);1-2H3/t11?,14-;/m1./s1.
What are the key properties of 4-bromo-N-[[(2R)-2-fluorocyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide;ethane?
4-bromo-N-[[(2R)-2-fluorocyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide;ethane has a molecular weight of 455.30 g/mol, XLogP of 3.84, 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-fluorocyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide;ethane is sourced from PubChem (CID 166106443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).