3-(3-cyano-4-fluorophenyl)-1-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-1-methylurea

C19H14F3N5O2 — CID 169279038

IUPAC3-(3-cyano-4-fluorophenyl)-1-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-1-methylurea
SMILESCC(c1n[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C19H14F3N5O2/c1-9(17-12-6-15(21)16(22)7-13(12)18(28)26-25-17)27(2)19(29)24-11-3-4-14(20)10(5-11)8-23/h3-7,9H,1-2H3,(H,24,29)(H,26,28)
InChIKeyMVNIUGDWAPSHKF-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.44
Rot. Bonds3

About 3-(3-cyano-4-fluorophenyl)-1-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-1-methylurea

3-(3-cyano-4-fluorophenyl)-1-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-1-methylurea (PubChem CID 169279038) has the molecular formula C19H14F3N5O2 and a molecular weight of 401.35 g/mol. Its IUPAC name is 3-(3-cyano-4-fluorophenyl)-1-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-(3-cyano-4-fluorophenyl)-1-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-1-methylurea
PubChem CID169279038
Molecular FormulaC19H14F3N5O2
Molecular Weight401.35 g/mol
Exact Mass401.11
IUPAC Name3-(3-cyano-4-fluorophenyl)-1-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-1-methylurea
SMILESCC(c1n[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C19H14F3N5O2/c1-9(17-12-6-15(21)16(22)7-13(12)18(28)26-25-17)27(2)19(29)24-11-3-4-14(20)10(5-11)8-23/h3-7,9H,1-2H3,(H,24,29)(H,26,28)
InChIKeyMVNIUGDWAPSHKF-UHFFFAOYSA-N
XLogP3.44
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylbenzamide
CID 169279197
4-bromo-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylbenzamide
CID 169279209
4-(difluoromethyl)-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-3,5-difluoro-N-methylbenzamide
CID 169279170
1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-methylurea
CID 169279009
3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea
CID 78925778
3-(3-cyano-4-fluorophenyl)-1-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea
CID 156504581
3-(2-chloro-4-pyridinyl)-1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea
CID 151981383
3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea
CID 150814722
1-[(1R)-1-(6-chloro-4-oxo-3H-phthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea
CID 169279047
N-[(1R)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 169279207
propan-2-yl N-(3-cyano-4-fluorophenyl)carbamate
CID 62316495
1-(3-cyano-4-fluorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110932007

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-4-fluorophenyl)-1-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-1-methylurea?
The IUPAC name of 3-(3-cyano-4-fluorophenyl)-1-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-1-methylurea (CID 169279038) is 3-(3-cyano-4-fluorophenyl)-1-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-1-methylurea.
What is the SMILES notation for 3-(3-cyano-4-fluorophenyl)-1-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-1-methylurea?
The canonical SMILES for 3-(3-cyano-4-fluorophenyl)-1-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-1-methylurea is CC(c1n[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)Nc1ccc(F)c(C#N)c1.
What is the InChIKey of 3-(3-cyano-4-fluorophenyl)-1-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-1-methylurea?
The InChIKey is MVNIUGDWAPSHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O2/c1-9(17-12-6-15(21)16(22)7-13(12)18(28)26-25-17)27(2)19(29)24-11-3-4-14(20)10(5-11)8-23/h3-7,9H,1-2H3,(H,24,29)(H,26,28).
What are the key properties of 3-(3-cyano-4-fluorophenyl)-1-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-1-methylurea?
3-(3-cyano-4-fluorophenyl)-1-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-1-methylurea has a molecular weight of 401.35 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-4-fluorophenyl)-1-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-1-methylurea is sourced from PubChem (CID 169279038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).