1-[1-(4-cyanophenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea

C29H25FN8O2 — CID 69298023

IUPAC1-[1-(4-cyanophenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4ccn(C)n4)c3)cc2F)n(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C29H25FN8O2/c1-18(2)26-16-28(38(36-26)20-6-4-19(17-31)5-7-20)34-29(39)33-24-9-8-21(14-23(24)30)40-22-10-12-32-27(15-22)25-11-13-37(3)35-25/h4-16,18H,1-3H3,(H2,33,34,39)
InChIKeyMROUKGSJYWFAFQ-UHFFFAOYSA-N
MW536.57 g/mol
LogP6.24
Rot. Bonds7

About 1-[1-(4-cyanophenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea

1-[1-(4-cyanophenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 69298023) has the molecular formula C29H25FN8O2 and a molecular weight of 536.57 g/mol. Its IUPAC name is 1-[1-(4-cyanophenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[1-(4-cyanophenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID69298023
Molecular FormulaC29H25FN8O2
Molecular Weight536.57 g/mol
Exact Mass536.21
IUPAC Name1-[1-(4-cyanophenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4ccn(C)n4)c3)cc2F)n(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C29H25FN8O2/c1-18(2)26-16-28(38(36-26)20-6-4-19(17-31)5-7-20)34-29(39)33-24-9-8-21(14-23(24)30)40-22-10-12-32-27(15-22)25-11-13-37(3)35-25/h4-16,18H,1-3H3,(H2,33,34,39)
InChIKeyMROUKGSJYWFAFQ-UHFFFAOYSA-N
XLogP6.24
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]urea
CID 16730957
4-[3-fluoro-4-[(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hydrochloride
CID 67251695
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
4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 69297638
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
1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)urea
CID 69297909
1-[2-fluoro-4-[[2-(1-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-3-pyridinyl)urea
CID 68796974
1-[1-[4-(2-aminoethoxy)phenyl]-3-tert-butylpyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
CID 11613280
1-[4-[(2-amino-4-pyridinyl)oxy]phenyl]-3-[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]urea
CID 69149423
1-[1-(4-cyanophenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-fluoro-4-methyl-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
CID 69295152
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyanophenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[1-(4-cyanophenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea (CID 69298023) is 1-[1-(4-cyanophenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[1-(4-cyanophenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[1-(4-cyanophenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea is CC(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4ccn(C)n4)c3)cc2F)n(-c2ccc(C#N)cc2)n1.
What is the InChIKey of 1-[1-(4-cyanophenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is MROUKGSJYWFAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN8O2/c1-18(2)26-16-28(38(36-26)20-6-4-19(17-31)5-7-20)34-29(39)33-24-9-8-21(14-23(24)30)40-22-10-12-32-27(15-22)25-11-13-37(3)35-25/h4-16,18H,1-3H3,(H2,33,34,39).
What are the key properties of 1-[1-(4-cyanophenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[1-(4-cyanophenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 536.57 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyanophenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69298023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).