1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea

C26H29ClFN5O2 — CID 66928842

IUPAC1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)NCc2ccc(F)cc2)ccc1OCCN1C2CCC1CC2
InChIInChI=1S/C26H29ClFN5O2/c1-32-25(23(27)16-30-32)22-14-19(31-26(34)29-15-17-2-4-18(28)5-3-17)6-11-24(22)35-13-12-33-20-7-8-21(33)10-9-20/h2-6,11,14,16,20-21H,7-10,12-13,15H2,1H3,(H2,29,31,34)
InChIKeyHDPVABWNKWQWCV-UHFFFAOYSA-N
MW498.00 g/mol
LogP5.21
Rot. Bonds8

About 1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea

1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 66928842) has the molecular formula C26H29ClFN5O2 and a molecular weight of 498.00 g/mol. Its IUPAC name is 1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID66928842
Molecular FormulaC26H29ClFN5O2
Molecular Weight498.00 g/mol
Exact Mass497.20
IUPAC Name1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)NCc2ccc(F)cc2)ccc1OCCN1C2CCC1CC2
InChIInChI=1S/C26H29ClFN5O2/c1-32-25(23(27)16-30-32)22-14-19(31-26(34)29-15-17-2-4-18(28)5-3-17)6-11-24(22)35-13-12-33-20-7-8-21(33)10-9-20/h2-6,11,14,16,20-21H,7-10,12-13,15H2,1H3,(H2,29,31,34)
InChIKeyHDPVABWNKWQWCV-UHFFFAOYSA-N
XLogP5.21
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.00
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea (CID 66928842) is 1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea is Cn1ncc(Cl)c1-c1cc(NC(=O)NCc2ccc(F)cc2)ccc1OCCN1C2CCC1CC2.
What is the InChIKey of 1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is HDPVABWNKWQWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O2/c1-32-25(23(27)16-30-32)22-14-19(31-26(34)29-15-17-2-4-18(28)5-3-17)6-11-24(22)35-13-12-33-20-7-8-21(33)10-9-20/h2-6,11,14,16,20-21H,7-10,12-13,15H2,1H3,(H2,29,31,34).
What are the key properties of 1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea?
1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 498.00 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 66928842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).