1-[3-tert-butyl-1-(4-cyano-3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C30H26F2N8O2 — CID 25106034

IUPAC1-[3-tert-butyl-1-(4-cyano-3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C#N)c(F)c4)c(F)c3)ccn2)cn1
InChIInChI=1S/C30H26F2N8O2/c1-30(2,3)27-14-28(40(38-27)20-6-5-18(15-33)23(31)11-20)37-29(41)36-25-8-7-21(12-24(25)32)42-22-9-10-34-26(13-22)19-16-35-39(4)17-19/h5-14,16-17H,1-4H3,(H2,36,37,41)
InChIKeyRSXUBAMGNLBHCE-UHFFFAOYSA-N
MW568.59 g/mol
LogP6.55
Rot. Bonds6

About 1-[3-tert-butyl-1-(4-cyano-3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-[3-tert-butyl-1-(4-cyano-3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 25106034) has the molecular formula C30H26F2N8O2 and a molecular weight of 568.59 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-cyano-3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-cyano-3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID25106034
Molecular FormulaC30H26F2N8O2
Molecular Weight568.59 g/mol
Exact Mass568.21
IUPAC Name1-[3-tert-butyl-1-(4-cyano-3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C#N)c(F)c4)c(F)c3)ccn2)cn1
InChIInChI=1S/C30H26F2N8O2/c1-30(2,3)27-14-28(40(38-27)20-6-5-18(15-33)23(31)11-20)37-29(41)36-25-8-7-21(12-24(25)32)42-22-9-10-34-26(13-22)19-16-35-39(4)17-19/h5-14,16-17H,1-4H3,(H2,36,37,41)
InChIKeyRSXUBAMGNLBHCE-UHFFFAOYSA-N
XLogP6.55
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.59
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25106061
1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69297702
1-[3-tert-butyl-1-(4-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25105763
1-(3-tert-butyl-1-quinazolin-6-ylpyrazol-5-yl)-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69297048
1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69295409
1-(3-cyclopentyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25242544
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)urea
CID 66729319
1-[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69296573
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(methylamino)-4-pyridinyl]oxy]phenyl]urea
CID 176549230
4-[4-[(3-tert-butyl-1-imidazo[1,2-a]pyridin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]pyridine-2-carboxamide
CID 70655875
4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carboxamide
CID 58385355
1-[1-[4-(2-aminoethoxy)phenyl]-3-tert-butylpyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
CID 11613280

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-cyano-3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-cyano-3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 25106034) is 1-[3-tert-butyl-1-(4-cyano-3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-cyano-3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-cyano-3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C#N)c(F)c4)c(F)c3)ccn2)cn1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-cyano-3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is RSXUBAMGNLBHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N8O2/c1-30(2,3)27-14-28(40(38-27)20-6-5-18(15-33)23(31)11-20)37-29(41)36-25-8-7-21(12-24(25)32)42-22-9-10-34-26(13-22)19-16-35-39(4)17-19/h5-14,16-17H,1-4H3,(H2,36,37,41).
What are the key properties of 1-[3-tert-butyl-1-(4-cyano-3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[3-tert-butyl-1-(4-cyano-3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 568.59 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-cyano-3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 25106034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).