1-(2,4-difluorophenyl)-3-[(3R)-1-(pyridin-2-ylmethyl)azepan-3-yl]urea

C19H22F2N4O — CID 96578894

IUPAC1-(2,4-difluorophenyl)-3-[(3R)-1-(pyridin-2-ylmethyl)azepan-3-yl]urea
SMILESO=C(Nc1ccc(F)cc1F)N[C@@H]1CCCCN(Cc2ccccn2)C1
InChIInChI=1S/C19H22F2N4O/c20-14-7-8-18(17(21)11-14)24-19(26)23-16-6-2-4-10-25(13-16)12-15-5-1-3-9-22-15/h1,3,5,7-9,11,16H,2,4,6,10,12-13H2,(H2,23,24,26)/t16-/m1/s1
InChIKeyZMOLEYPZUCJONL-MRXNPFEDSA-N
MW360.41 g/mol
LogP3.54
Rot. Bonds4

About 1-(2,4-difluorophenyl)-3-[(3R)-1-(pyridin-2-ylmethyl)azepan-3-yl]urea

1-(2,4-difluorophenyl)-3-[(3R)-1-(pyridin-2-ylmethyl)azepan-3-yl]urea (PubChem CID 96578894) has the molecular formula C19H22F2N4O and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[(3R)-1-(pyridin-2-ylmethyl)azepan-3-yl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[(3R)-1-(pyridin-2-ylmethyl)azepan-3-yl]urea
PubChem CID96578894
Molecular FormulaC19H22F2N4O
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name1-(2,4-difluorophenyl)-3-[(3R)-1-(pyridin-2-ylmethyl)azepan-3-yl]urea
SMILESO=C(Nc1ccc(F)cc1F)N[C@@H]1CCCCN(Cc2ccccn2)C1
InChIInChI=1S/C19H22F2N4O/c20-14-7-8-18(17(21)11-14)24-19(26)23-16-6-2-4-10-25(13-16)12-15-5-1-3-9-22-15/h1,3,5,7-9,11,16H,2,4,6,10,12-13H2,(H2,23,24,26)/t16-/m1/s1
InChIKeyZMOLEYPZUCJONL-MRXNPFEDSA-N
XLogP3.54
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-(2,4-difluorophenyl)urea
CID 972217
N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]morpholine-4-carboxamide
CID 175649113
tert-butyl N-[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]carbamate
CID 97174124
N-(2,4-difluorophenyl)-2-(3-pyridin-2-ylpyrrolidin-1-yl)acetamide
CID 136540145
N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]furan-3-carboxamide
CID 45180386
2-(2,5-dioxoimidazolidin-1-yl)-N-[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide
CID 95896405
N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-2-thiophen-3-ylacetamide
CID 45223884
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea
CID 7402590
N-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43923132
N-(3-cyano-4-fluorophenyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 126839287
N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]cyclopropanecarboxamide
CID 37476276
1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-[2-(2-hydroxyethoxy)-3-pyridinyl]urea
CID 10151120

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[(3R)-1-(pyridin-2-ylmethyl)azepan-3-yl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[(3R)-1-(pyridin-2-ylmethyl)azepan-3-yl]urea (CID 96578894) is 1-(2,4-difluorophenyl)-3-[(3R)-1-(pyridin-2-ylmethyl)azepan-3-yl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[(3R)-1-(pyridin-2-ylmethyl)azepan-3-yl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[(3R)-1-(pyridin-2-ylmethyl)azepan-3-yl]urea is O=C(Nc1ccc(F)cc1F)N[C@@H]1CCCCN(Cc2ccccn2)C1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[(3R)-1-(pyridin-2-ylmethyl)azepan-3-yl]urea?
The InChIKey is ZMOLEYPZUCJONL-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22F2N4O/c20-14-7-8-18(17(21)11-14)24-19(26)23-16-6-2-4-10-25(13-16)12-15-5-1-3-9-22-15/h1,3,5,7-9,11,16H,2,4,6,10,12-13H2,(H2,23,24,26)/t16-/m1/s1.
What are the key properties of 1-(2,4-difluorophenyl)-3-[(3R)-1-(pyridin-2-ylmethyl)azepan-3-yl]urea?
1-(2,4-difluorophenyl)-3-[(3R)-1-(pyridin-2-ylmethyl)azepan-3-yl]urea has a molecular weight of 360.41 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[(3R)-1-(pyridin-2-ylmethyl)azepan-3-yl]urea is sourced from PubChem (CID 96578894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).