1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea

C20H14ClF2N5O — CID 66681338

IUPAC1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
SMILESNc1n[nH]c2ccc(F)c(-c3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c12
InChIInChI=1S/C20H14ClF2N5O/c21-13-9-12(5-6-14(13)22)26-20(29)25-11-3-1-10(2-4-11)17-15(23)7-8-16-18(17)19(24)28-27-16/h1-9H,(H3,24,27,28)(H2,25,26,29)
InChIKeyRJFPMHQHXZVXHZ-UHFFFAOYSA-N
MW413.82 g/mol
LogP5.39
Rot. Bonds3

About 1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea

1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea (PubChem CID 66681338) has the molecular formula C20H14ClF2N5O and a molecular weight of 413.82 g/mol. Its IUPAC name is 1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
PubChem CID66681338
Molecular FormulaC20H14ClF2N5O
Molecular Weight413.82 g/mol
Exact Mass413.09
IUPAC Name1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
SMILESNc1n[nH]c2ccc(F)c(-c3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c12
InChIInChI=1S/C20H14ClF2N5O/c21-13-9-12(5-6-14(13)22)26-20(29)25-11-3-1-10(2-4-11)17-15(23)7-8-16-18(17)19(24)28-27-16/h1-9H,(H3,24,27,28)(H2,25,26,29)
InChIKeyRJFPMHQHXZVXHZ-UHFFFAOYSA-N
XLogP5.39
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.82
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-amino-1H-indazol-4-yl)-2-fluorophenyl]-3-(3-chloro-4-fluorophenyl)urea
CID 11407313
1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-3-(4-fluoro-3-methylphenyl)urea
CID 66680417
1-(3-chloro-4-fluorophenyl)-3-[4-(6-methoxypyridazin-3-yl)phenyl]urea
CID 43991246
1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-3-methylphenyl)urea
CID 118158372
1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
CID 69169347
1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea
CID 108991877
N'-(3-chloro-4-fluorophenyl)-N-(4-methylphenyl)oxamide
CID 44998410
1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)urea
CID 742623
1-(3H-benzimidazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea
CID 108885972
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(4-fluorophenyl)acetamide
CID 42766016
3-amino-N-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
CID 25174179
N-(3-amino-1H-indazol-5-yl)-2,5-dichlorobenzamide
CID 155557901

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea?
The IUPAC name of 1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea (CID 66681338) is 1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea?
The canonical SMILES for 1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea is Nc1n[nH]c2ccc(F)c(-c3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c12.
What is the InChIKey of 1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea?
The InChIKey is RJFPMHQHXZVXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2N5O/c21-13-9-12(5-6-14(13)22)26-20(29)25-11-3-1-10(2-4-11)17-15(23)7-8-16-18(17)19(24)28-27-16/h1-9H,(H3,24,27,28)(H2,25,26,29).
What are the key properties of 1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea?
1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea has a molecular weight of 413.82 g/mol, XLogP of 5.39, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea is sourced from PubChem (CID 66681338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).