1-[4-[2-[4-fluoro-2-[2-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea

C35H40FN5O2 — CID 123708514

IUPAC1-[4-[2-[4-fluoro-2-[2-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCC(C)N1CCC(Nc2ccccc2-c2cc(F)ccc2CCOc2ccc(NC(=O)NCc3cccnc3)cc2)CC1
InChIInChI=1S/C35H40FN5O2/c1-25(2)41-19-15-30(16-20-41)39-34-8-4-3-7-32(34)33-22-28(36)10-9-27(33)17-21-43-31-13-11-29(12-14-31)40-35(42)38-24-26-6-5-18-37-23-26/h3-14,18,22-23,25,30,39H,15-17,19-21,24H2,1-2H3,(H2,38,40,42)
InChIKeyMKQSHCJCNPMEFN-UHFFFAOYSA-N
MW581.74 g/mol
LogP7.12
Rot. Bonds11

About 1-[4-[2-[4-fluoro-2-[2-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[2-[4-fluoro-2-[2-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 123708514) has the molecular formula C35H40FN5O2 and a molecular weight of 581.74 g/mol. Its IUPAC name is 1-[4-[2-[4-fluoro-2-[2-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[2-[4-fluoro-2-[2-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID123708514
Molecular FormulaC35H40FN5O2
Molecular Weight581.74 g/mol
Exact Mass581.32
IUPAC Name1-[4-[2-[4-fluoro-2-[2-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCC(C)N1CCC(Nc2ccccc2-c2cc(F)ccc2CCOc2ccc(NC(=O)NCc3cccnc3)cc2)CC1
InChIInChI=1S/C35H40FN5O2/c1-25(2)41-19-15-30(16-20-41)39-34-8-4-3-7-32(34)33-22-28(36)10-9-27(33)17-21-43-31-13-11-29(12-14-31)40-35(42)38-24-26-6-5-18-37-23-26/h3-14,18,22-23,25,30,39H,15-17,19-21,24H2,1-2H3,(H2,38,40,42)
InChIKeyMKQSHCJCNPMEFN-UHFFFAOYSA-N
XLogP7.12
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-[2-(3-methoxyphenyl)phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 123644948
1-[4-[2-[2-[3-(piperazin-1-ylmethyl)phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 123330803
1-[4-[2-[4-methyl-2-[3-(piperazin-1-ylmethyl)phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 159798151
1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 5217676
1-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 110706294
(3S)-3-[(4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 95155477
1-[(1-methylpyridin-1-ium-3-yl)methyl]-3-[4-[2-(2-phenylphenyl)ethoxy]phenyl]urea
CID 123207671
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
N-cyclopentyl-4-(pyridin-3-ylmethylcarbamoylamino)benzamide
CID 51085606
1-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfinylphenyl)urea
CID 90012448
1-[(4-methylphenyl)methyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]urea
CID 156825214

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-fluoro-2-[2-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[2-[4-fluoro-2-[2-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 123708514) is 1-[4-[2-[4-fluoro-2-[2-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[2-[4-fluoro-2-[2-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[2-[4-fluoro-2-[2-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea is CC(C)N1CCC(Nc2ccccc2-c2cc(F)ccc2CCOc2ccc(NC(=O)NCc3cccnc3)cc2)CC1.
What is the InChIKey of 1-[4-[2-[4-fluoro-2-[2-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is MKQSHCJCNPMEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN5O2/c1-25(2)41-19-15-30(16-20-41)39-34-8-4-3-7-32(34)33-22-28(36)10-9-27(33)17-21-43-31-13-11-29(12-14-31)40-35(42)38-24-26-6-5-18-37-23-26/h3-14,18,22-23,25,30,39H,15-17,19-21,24H2,1-2H3,(H2,38,40,42).
What are the key properties of 1-[4-[2-[4-fluoro-2-[2-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[2-[4-fluoro-2-[2-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 581.74 g/mol, XLogP of 7.12, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-fluoro-2-[2-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 123708514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).