2-[(1S,2R)-2-fluorocyclopropyl]-4-(1-fluoroethenyl)-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-N-methylbenzamide;molecular hydrogen

C19H19F3N4O2 — CID 163371695

IUPAC2-[(1S,2R)-2-fluorocyclopropyl]-4-(1-fluoroethenyl)-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-N-methylbenzamide;molecular hydrogen
SMILESC=C(F)c1ccc(C(=O)N(C)CC(=O)Nc2ncc(F)cn2)c([C@@H]2C[C@H]2F)c1.[H][H]
InChIInChI=1S/C19H17F3N4O2.H2/c1-10(20)11-3-4-13(14(5-11)15-6-16(15)22)18(28)26(2)9-17(27)25-19-23-7-12(21)8-24-19;/h3-5,7-8,15-16H,1,6,9H2,2H3,(H,23,24,25,27);1H/t15-,16+;/m0./s1
InChIKeyUYBDRLSVJXYAFU-IDVLALEDSA-N
MW392.38 g/mol
LogP3.34
Rot. Bonds6

About 2-[(1S,2R)-2-fluorocyclopropyl]-4-(1-fluoroethenyl)-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-N-methylbenzamide;molecular hydrogen

2-[(1S,2R)-2-fluorocyclopropyl]-4-(1-fluoroethenyl)-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-N-methylbenzamide;molecular hydrogen (PubChem CID 163371695) has the molecular formula C19H19F3N4O2 and a molecular weight of 392.38 g/mol. Its IUPAC name is 2-[(1S,2R)-2-fluorocyclopropyl]-4-(1-fluoroethenyl)-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-N-methylbenzamide;molecular hydrogen.

Molecular Properties

Compound Name2-[(1S,2R)-2-fluorocyclopropyl]-4-(1-fluoroethenyl)-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-N-methylbenzamide;molecular hydrogen
PubChem CID163371695
Molecular FormulaC19H19F3N4O2
Molecular Weight392.38 g/mol
Exact Mass392.15
IUPAC Name2-[(1S,2R)-2-fluorocyclopropyl]-4-(1-fluoroethenyl)-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-N-methylbenzamide;molecular hydrogen
SMILESC=C(F)c1ccc(C(=O)N(C)CC(=O)Nc2ncc(F)cn2)c([C@@H]2C[C@H]2F)c1.[H][H]
InChIInChI=1S/C19H17F3N4O2.H2/c1-10(20)11-3-4-13(14(5-11)15-6-16(15)22)18(28)26(2)9-17(27)25-19-23-7-12(21)8-24-19;/h3-5,7-8,15-16H,1,6,9H2,2H3,(H,23,24,25,27);1H/t15-,16+;/m0./s1
InChIKeyUYBDRLSVJXYAFU-IDVLALEDSA-N
XLogP3.34
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]benzamide
CID 166106292
4-(1-fluorocyclopropyl)-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzamide
CID 169212098
4-bromo-N-[[(2R)-2-fluorocyclopropyl]methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide;ethane
CID 166106443
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
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-[(4-fluoro-2-hydroxybenzoyl)-methylamino]acetic acid
CID 107013339
6-fluoro-N-methyl-N-[2-(methylamino)-2-oxoethyl]pyridine-3-carboxamide
CID 63971210
4-fluoro-2-hydroxy-N-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 113304528
2-[4-(1-fluorocyclopropyl)-8-oxo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-yl]-N-(5-fluoropyrimidin-2-yl)acetamide;molecular hydrogen
CID 172622850
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2,4-difluoro-N-methylbenzamide
CID 2502921
N-[2-[(5-chloropyrimidin-2-yl)amino]-2-oxoethyl]-3-fluoro-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-(trifluoromethyl)benzamide;ethane
CID 169212138

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-fluorocyclopropyl]-4-(1-fluoroethenyl)-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-N-methylbenzamide;molecular hydrogen?
The IUPAC name of 2-[(1S,2R)-2-fluorocyclopropyl]-4-(1-fluoroethenyl)-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-N-methylbenzamide;molecular hydrogen (CID 163371695) is 2-[(1S,2R)-2-fluorocyclopropyl]-4-(1-fluoroethenyl)-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-N-methylbenzamide;molecular hydrogen.
What is the SMILES notation for 2-[(1S,2R)-2-fluorocyclopropyl]-4-(1-fluoroethenyl)-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-N-methylbenzamide;molecular hydrogen?
The canonical SMILES for 2-[(1S,2R)-2-fluorocyclopropyl]-4-(1-fluoroethenyl)-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-N-methylbenzamide;molecular hydrogen is C=C(F)c1ccc(C(=O)N(C)CC(=O)Nc2ncc(F)cn2)c([C@@H]2C[C@H]2F)c1.[H][H].
What is the InChIKey of 2-[(1S,2R)-2-fluorocyclopropyl]-4-(1-fluoroethenyl)-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-N-methylbenzamide;molecular hydrogen?
The InChIKey is UYBDRLSVJXYAFU-IDVLALEDSA-N. The full InChI is InChI=1S/C19H17F3N4O2.H2/c1-10(20)11-3-4-13(14(5-11)15-6-16(15)22)18(28)26(2)9-17(27)25-19-23-7-12(21)8-24-19;/h3-5,7-8,15-16H,1,6,9H2,2H3,(H,23,24,25,27);1H/t15-,16+;/m0./s1.
What are the key properties of 2-[(1S,2R)-2-fluorocyclopropyl]-4-(1-fluoroethenyl)-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-N-methylbenzamide;molecular hydrogen?
2-[(1S,2R)-2-fluorocyclopropyl]-4-(1-fluoroethenyl)-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-N-methylbenzamide;molecular hydrogen has a molecular weight of 392.38 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-fluorocyclopropyl]-4-(1-fluoroethenyl)-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-N-methylbenzamide;molecular hydrogen is sourced from PubChem (CID 163371695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).