1-[3-tert-butyl-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea

C32H37FN6O3 — CID 11649899

IUPAC1-[3-tert-butyl-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
SMILESCc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(OCCN4CCCC4)c3)c(F)c2)ccn1
InChIInChI=1S/C32H37FN6O3/c1-22-18-26(12-13-34-22)42-25-10-11-28(27(33)20-25)35-31(40)36-30-21-29(32(2,3)4)37-39(30)23-8-7-9-24(19-23)41-17-16-38-14-5-6-15-38/h7-13,18-21H,5-6,14-17H2,1-4H3,(H2,35,36,40)
InChIKeyHQAFYXJFJKFMTA-UHFFFAOYSA-N
MW572.69 g/mol
LogP6.92
Rot. Bonds9

About 1-[3-tert-butyl-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea

1-[3-tert-butyl-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea (PubChem CID 11649899) has the molecular formula C32H37FN6O3 and a molecular weight of 572.69 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
PubChem CID11649899
Molecular FormulaC32H37FN6O3
Molecular Weight572.69 g/mol
Exact Mass572.29
IUPAC Name1-[3-tert-butyl-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
SMILESCc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(OCCN4CCCC4)c3)c(F)c2)ccn1
InChIInChI=1S/C32H37FN6O3/c1-22-18-26(12-13-34-22)42-25-10-11-28(27(33)20-25)35-31(40)36-30-21-29(32(2,3)4)37-39(30)23-8-7-9-24(19-23)41-17-16-38-14-5-6-15-38/h7-13,18-21H,5-6,14-17H2,1-4H3,(H2,35,36,40)
InChIKeyHQAFYXJFJKFMTA-UHFFFAOYSA-N
XLogP6.92
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.69
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea (CID 11649899) is 1-[3-tert-butyl-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea is Cc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(OCCN4CCCC4)c3)c(F)c2)ccn1.
What is the InChIKey of 1-[3-tert-butyl-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?
The InChIKey is HQAFYXJFJKFMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6O3/c1-22-18-26(12-13-34-22)42-25-10-11-28(27(33)20-25)35-31(40)36-30-21-29(32(2,3)4)37-39(30)23-8-7-9-24(19-23)41-17-16-38-14-5-6-15-38/h7-13,18-21H,5-6,14-17H2,1-4H3,(H2,35,36,40).
What are the key properties of 1-[3-tert-butyl-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?
1-[3-tert-butyl-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea has a molecular weight of 572.69 g/mol, XLogP of 6.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea is sourced from PubChem (CID 11649899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).