1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(4-fluorophenoxy)-2H-indazol-3-yl]urea

C29H21F2N7O3 — CID 137031766

IUPAC1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(4-fluorophenoxy)-2H-indazol-3-yl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4[nH]nc5ccc(Oc6ccc(F)cc6)cc45)cc3F)ccn2)cn1
InChIInChI=1S/C29H21F2N7O3/c1-38-16-17(15-33-38)26-14-22(10-11-32-26)41-27-9-4-19(12-24(27)31)34-29(39)35-28-23-13-21(7-8-25(23)36-37-28)40-20-5-2-18(30)3-6-20/h2-16H,1H3,(H3,34,35,36,37,39)
InChIKeyQSXBKIVBUIKDFV-UHFFFAOYSA-N
MW553.53 g/mol
LogP6.87
Rot. Bonds7

About 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(4-fluorophenoxy)-2H-indazol-3-yl]urea

1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(4-fluorophenoxy)-2H-indazol-3-yl]urea (PubChem CID 137031766) has the molecular formula C29H21F2N7O3 and a molecular weight of 553.53 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(4-fluorophenoxy)-2H-indazol-3-yl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(4-fluorophenoxy)-2H-indazol-3-yl]urea
PubChem CID137031766
Molecular FormulaC29H21F2N7O3
Molecular Weight553.53 g/mol
Exact Mass553.17
IUPAC Name1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(4-fluorophenoxy)-2H-indazol-3-yl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4[nH]nc5ccc(Oc6ccc(F)cc6)cc45)cc3F)ccn2)cn1
InChIInChI=1S/C29H21F2N7O3/c1-38-16-17(15-33-38)26-14-22(10-11-32-26)41-27-9-4-19(12-24(27)31)34-29(39)35-28-23-13-21(7-8-25(23)36-37-28)40-20-5-2-18(30)3-6-20/h2-16H,1H3,(H3,34,35,36,37,39)
InChIKeyQSXBKIVBUIKDFV-UHFFFAOYSA-N
XLogP6.87
TPSA118.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea
CID 66728742
1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]urea
CID 87127640
1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1S)-1-(4-fluorophenyl)propyl]cyclopropane-1,1-dicarboxamide
CID 67397471
N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(oxan-4-yl)-2-oxoimidazolidine-1-carboxamide
CID 90426642
1-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 59322773
1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-3-pyridinyl)urea
CID 66729200
1-(1-tert-butylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 66728953
N-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-formylcyclopropane-1-carboxamide
CID 89461170
1-N'-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[1-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 77291961
1-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 66729419
1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea
CID 66729025
1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea
CID 66729334

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(4-fluorophenoxy)-2H-indazol-3-yl]urea?
The IUPAC name of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(4-fluorophenoxy)-2H-indazol-3-yl]urea (CID 137031766) is 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(4-fluorophenoxy)-2H-indazol-3-yl]urea.
What is the SMILES notation for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(4-fluorophenoxy)-2H-indazol-3-yl]urea?
The canonical SMILES for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(4-fluorophenoxy)-2H-indazol-3-yl]urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4[nH]nc5ccc(Oc6ccc(F)cc6)cc45)cc3F)ccn2)cn1.
What is the InChIKey of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(4-fluorophenoxy)-2H-indazol-3-yl]urea?
The InChIKey is QSXBKIVBUIKDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N7O3/c1-38-16-17(15-33-38)26-14-22(10-11-32-26)41-27-9-4-19(12-24(27)31)34-29(39)35-28-23-13-21(7-8-25(23)36-37-28)40-20-5-2-18(30)3-6-20/h2-16H,1H3,(H3,34,35,36,37,39).
What are the key properties of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(4-fluorophenoxy)-2H-indazol-3-yl]urea?
1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(4-fluorophenoxy)-2H-indazol-3-yl]urea has a molecular weight of 553.53 g/mol, XLogP of 6.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(4-fluorophenoxy)-2H-indazol-3-yl]urea is sourced from PubChem (CID 137031766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).