1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea

C20H29FN6O — CID 51118030

IUPAC1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
SMILESCc1[nH]ncc1CCCNC(=O)Nc1ccc(N2CCCN(C)CC2)c(F)c1
InChIInChI=1S/C20H29FN6O/c1-15-16(14-23-25-15)5-3-8-22-20(28)24-17-6-7-19(18(21)13-17)27-10-4-9-26(2)11-12-27/h6-7,13-14H,3-5,8-12H2,1-2H3,(H,23,25)(H2,22,24,28)
InChIKeyQVEYIXQDXWPGIK-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.75
Rot. Bonds6

About 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea

1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea (PubChem CID 51118030) has the molecular formula C20H29FN6O and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
PubChem CID51118030
Molecular FormulaC20H29FN6O
Molecular Weight388.49 g/mol
Exact Mass388.24
IUPAC Name1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
SMILESCc1[nH]ncc1CCCNC(=O)Nc1ccc(N2CCCN(C)CC2)c(F)c1
InChIInChI=1S/C20H29FN6O/c1-15-16(14-23-25-15)5-3-8-22-20(28)24-17-6-7-19(18(21)13-17)27-10-4-9-26(2)11-12-27/h6-7,13-14H,3-5,8-12H2,1-2H3,(H,23,25)(H2,22,24,28)
InChIKeyQVEYIXQDXWPGIK-UHFFFAOYSA-N
XLogP2.75
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminophenyl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 62040735
1-(4-cyanophenyl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 34695025
1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(4-methoxybutan-2-yl)urea
CID 47092725
1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[(2S)-4-methyl-2-morpholin-4-ylpentyl]urea
CID 52518349
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea
CID 47264829
2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate;hydrochloride
CID 47002515
1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 56799123
1-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]urea
CID 124721453
2-methyl-5-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]benzoic acid
CID 63652843
3-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid
CID 62040744
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110911319
2-cyclopentyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]acetamide
CID 62037988

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea?
The IUPAC name of 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea (CID 51118030) is 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea.
What is the SMILES notation for 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea?
The canonical SMILES for 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea is Cc1[nH]ncc1CCCNC(=O)Nc1ccc(N2CCCN(C)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea?
The InChIKey is QVEYIXQDXWPGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN6O/c1-15-16(14-23-25-15)5-3-8-22-20(28)24-17-6-7-19(18(21)13-17)27-10-4-9-26(2)11-12-27/h6-7,13-14H,3-5,8-12H2,1-2H3,(H,23,25)(H2,22,24,28).
What are the key properties of 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea?
1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea has a molecular weight of 388.49 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea is sourced from PubChem (CID 51118030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).