1-[1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone

C24H26ClF3N4O — CID 58968308

IUPAC1-[1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCCN2CCCN(Cc3ccccc3Cl)CC2)c2ncccc12)C(F)(F)F
InChIInChI=1S/C24H26ClF3N4O/c25-21-8-2-1-6-18(21)16-31-12-4-10-30(14-15-31)11-5-13-32-17-20(22(33)24(26,27)28)19-7-3-9-29-23(19)32/h1-3,6-9,17H,4-5,10-16H2
InChIKeyFWONFBOZMXIEQL-UHFFFAOYSA-N
MW478.95 g/mol
LogP5.03
Rot. Bonds7

About 1-[1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone

1-[1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 58968308) has the molecular formula C24H26ClF3N4O and a molecular weight of 478.95 g/mol. Its IUPAC name is 1-[1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone
PubChem CID58968308
Molecular FormulaC24H26ClF3N4O
Molecular Weight478.95 g/mol
Exact Mass478.17
IUPAC Name1-[1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCCN2CCCN(Cc3ccccc3Cl)CC2)c2ncccc12)C(F)(F)F
InChIInChI=1S/C24H26ClF3N4O/c25-21-8-2-1-6-18(21)16-31-12-4-10-30(14-15-31)11-5-13-32-17-20(22(33)24(26,27)28)19-7-3-9-29-23(19)32/h1-3,6-9,17H,4-5,10-16H2
InChIKeyFWONFBOZMXIEQL-UHFFFAOYSA-N
XLogP5.03
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.95
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone (CID 58968308) is 1-[1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone is O=C(c1cn(CCCN2CCCN(Cc3ccccc3Cl)CC2)c2ncccc12)C(F)(F)F.
What is the InChIKey of 1-[1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is FWONFBOZMXIEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N4O/c25-21-8-2-1-6-18(21)16-31-12-4-10-30(14-15-31)11-5-13-32-17-20(22(33)24(26,27)28)19-7-3-9-29-23(19)32/h1-3,6-9,17H,4-5,10-16H2.
What are the key properties of 1-[1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone?
1-[1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 478.95 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 58968308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).