1-[3-fluoro-5-(pyrrol-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea

C18H17FN4O — CID 142687518

IUPAC1-[3-fluoro-5-(pyrrol-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(F)cc(Cn3cccc3)c2)cn1
InChIInChI=1S/C18H17FN4O/c1-13-4-5-16(11-20-13)21-18(24)22-17-9-14(8-15(19)10-17)12-23-6-2-3-7-23/h2-11H,12H2,1H3,(H2,21,22,24)
InChIKeyLWHJKAAILSCCIW-UHFFFAOYSA-N
MW324.36 g/mol
LogP4.02
Rot. Bonds4

About 1-[3-fluoro-5-(pyrrol-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea

1-[3-fluoro-5-(pyrrol-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea (PubChem CID 142687518) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is 1-[3-fluoro-5-(pyrrol-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-fluoro-5-(pyrrol-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
PubChem CID142687518
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name1-[3-fluoro-5-(pyrrol-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(F)cc(Cn3cccc3)c2)cn1
InChIInChI=1S/C18H17FN4O/c1-13-4-5-16(11-20-13)21-18(24)22-17-9-14(8-15(19)10-17)12-23-6-2-3-7-23/h2-11H,12H2,1H3,(H2,21,22,24)
InChIKeyLWHJKAAILSCCIW-UHFFFAOYSA-N
XLogP4.02
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 11667339
1-[3-fluoro-5-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 11660722
1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 56838627
methyl N-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-N-methylcarbamate
CID 11709959
1,3-bis(6-methyl-3-pyridinyl)urea
CID 102308841
1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676996
1-[4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]methyl]piperazin-1-yl]ethanone
CID 156534539
1-(3,5-difluorophenyl)-3-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]urea
CID 155673810
1-[3-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]phenyl]-3-pyridin-3-ylurea
CID 11551861
propan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate
CID 66676625
1-(6-methyl-3-pyridinyl)-3-pyridin-3-ylurea
CID 108865035
1-[3-fluoro-5-[(1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-5-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68969614

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(pyrrol-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea?
The IUPAC name of 1-[3-fluoro-5-(pyrrol-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea (CID 142687518) is 1-[3-fluoro-5-(pyrrol-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[3-fluoro-5-(pyrrol-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea?
The canonical SMILES for 1-[3-fluoro-5-(pyrrol-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea is Cc1ccc(NC(=O)Nc2cc(F)cc(Cn3cccc3)c2)cn1.
What is the InChIKey of 1-[3-fluoro-5-(pyrrol-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea?
The InChIKey is LWHJKAAILSCCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O/c1-13-4-5-16(11-20-13)21-18(24)22-17-9-14(8-15(19)10-17)12-23-6-2-3-7-23/h2-11H,12H2,1H3,(H2,21,22,24).
What are the key properties of 1-[3-fluoro-5-(pyrrol-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea?
1-[3-fluoro-5-(pyrrol-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 324.36 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(pyrrol-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 142687518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).