1-[1-tert-butyl-3-(3-cyanophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C29H25FN8O2 — CID 69297731

IUPAC1-[1-tert-butyl-3-(3-cyanophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2cccc(C#N)c2)n1
InChIInChI=1S/C29H25FN8O2/c1-29(2,3)38-17-26(27(37-38)19-6-4-5-18(11-19)14-31)36-28(39)35-24-8-7-21(12-23(24)30)40-22-9-10-32-25(13-22)20-15-33-34-16-20/h4-13,15-17H,1-3H3,(H,33,34)(H2,35,36,39)
InChIKeyRXKAMTIYQUNRGM-UHFFFAOYSA-N
MW536.57 g/mol
LogP6.54
Rot. Bonds6

About 1-[1-tert-butyl-3-(3-cyanophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-[1-tert-butyl-3-(3-cyanophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 69297731) has the molecular formula C29H25FN8O2 and a molecular weight of 536.57 g/mol. Its IUPAC name is 1-[1-tert-butyl-3-(3-cyanophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[1-tert-butyl-3-(3-cyanophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID69297731
Molecular FormulaC29H25FN8O2
Molecular Weight536.57 g/mol
Exact Mass536.21
IUPAC Name1-[1-tert-butyl-3-(3-cyanophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2cccc(C#N)c2)n1
InChIInChI=1S/C29H25FN8O2/c1-29(2,3)38-17-26(27(37-38)19-6-4-5-18(11-19)14-31)36-28(39)35-24-8-7-21(12-23(24)30)40-22-9-10-32-25(13-22)20-15-33-34-16-20/h4-13,15-17H,1-3H3,(H,33,34)(H2,35,36,39)
InChIKeyRXKAMTIYQUNRGM-UHFFFAOYSA-N
XLogP6.54
TPSA133.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-tert-butyl-3-(3-cyanophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[1-tert-butyl-3-(3-cyanophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 69297731) is 1-[1-tert-butyl-3-(3-cyanophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[1-tert-butyl-3-(3-cyanophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[1-tert-butyl-3-(3-cyanophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is CC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2cccc(C#N)c2)n1.
What is the InChIKey of 1-[1-tert-butyl-3-(3-cyanophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is RXKAMTIYQUNRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN8O2/c1-29(2,3)38-17-26(27(37-38)19-6-4-5-18(11-19)14-31)36-28(39)35-24-8-7-21(12-23(24)30)40-22-9-10-32-25(13-22)20-15-33-34-16-20/h4-13,15-17H,1-3H3,(H,33,34)(H2,35,36,39).
What are the key properties of 1-[1-tert-butyl-3-(3-cyanophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[1-tert-butyl-3-(3-cyanophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 536.57 g/mol, XLogP of 6.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-tert-butyl-3-(3-cyanophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69297731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).