[4-(azepan-1-yl)piperidin-1-yl]-[2-(2,3-difluorophenyl)-5-methyl-3H-pyrrol-4-yl]methanone

C23H29F2N3O — CID 70831645

IUPAC[4-(azepan-1-yl)piperidin-1-yl]-[2-(2,3-difluorophenyl)-5-methyl-3H-pyrrol-4-yl]methanone
SMILESCC1=C(C(=O)N2CCC(N3CCCCCC3)CC2)CC(c2cccc(F)c2F)=N1
InChIInChI=1S/C23H29F2N3O/c1-16-19(15-21(26-16)18-7-6-8-20(24)22(18)25)23(29)28-13-9-17(10-14-28)27-11-4-2-3-5-12-27/h6-8,17H,2-5,9-15H2,1H3
InChIKeyGTKHMAMFWACIRX-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.30
Rot. Bonds3

About [4-(azepan-1-yl)piperidin-1-yl]-[2-(2,3-difluorophenyl)-5-methyl-3H-pyrrol-4-yl]methanone

[4-(azepan-1-yl)piperidin-1-yl]-[2-(2,3-difluorophenyl)-5-methyl-3H-pyrrol-4-yl]methanone (PubChem CID 70831645) has the molecular formula C23H29F2N3O and a molecular weight of 401.50 g/mol. Its IUPAC name is [4-(azepan-1-yl)piperidin-1-yl]-[2-(2,3-difluorophenyl)-5-methyl-3H-pyrrol-4-yl]methanone.

Molecular Properties

Compound Name[4-(azepan-1-yl)piperidin-1-yl]-[2-(2,3-difluorophenyl)-5-methyl-3H-pyrrol-4-yl]methanone
PubChem CID70831645
Molecular FormulaC23H29F2N3O
Molecular Weight401.50 g/mol
Exact Mass401.23
IUPAC Name[4-(azepan-1-yl)piperidin-1-yl]-[2-(2,3-difluorophenyl)-5-methyl-3H-pyrrol-4-yl]methanone
SMILESCC1=C(C(=O)N2CCC(N3CCCCCC3)CC2)CC(c2cccc(F)c2F)=N1
InChIInChI=1S/C23H29F2N3O/c1-16-19(15-21(26-16)18-7-6-8-20(24)22(18)25)23(29)28-13-9-17(10-14-28)27-11-4-2-3-5-12-27/h6-8,17H,2-5,9-15H2,1H3
InChIKeyGTKHMAMFWACIRX-UHFFFAOYSA-N
XLogP4.30
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-yl)piperidin-1-yl]-[2-(2,3-difluorophenyl)-5-methyl-3H-pyrrol-4-yl]methanone?
The IUPAC name of [4-(azepan-1-yl)piperidin-1-yl]-[2-(2,3-difluorophenyl)-5-methyl-3H-pyrrol-4-yl]methanone (CID 70831645) is [4-(azepan-1-yl)piperidin-1-yl]-[2-(2,3-difluorophenyl)-5-methyl-3H-pyrrol-4-yl]methanone.
What is the SMILES notation for [4-(azepan-1-yl)piperidin-1-yl]-[2-(2,3-difluorophenyl)-5-methyl-3H-pyrrol-4-yl]methanone?
The canonical SMILES for [4-(azepan-1-yl)piperidin-1-yl]-[2-(2,3-difluorophenyl)-5-methyl-3H-pyrrol-4-yl]methanone is CC1=C(C(=O)N2CCC(N3CCCCCC3)CC2)CC(c2cccc(F)c2F)=N1.
What is the InChIKey of [4-(azepan-1-yl)piperidin-1-yl]-[2-(2,3-difluorophenyl)-5-methyl-3H-pyrrol-4-yl]methanone?
The InChIKey is GTKHMAMFWACIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O/c1-16-19(15-21(26-16)18-7-6-8-20(24)22(18)25)23(29)28-13-9-17(10-14-28)27-11-4-2-3-5-12-27/h6-8,17H,2-5,9-15H2,1H3.
What are the key properties of [4-(azepan-1-yl)piperidin-1-yl]-[2-(2,3-difluorophenyl)-5-methyl-3H-pyrrol-4-yl]methanone?
[4-(azepan-1-yl)piperidin-1-yl]-[2-(2,3-difluorophenyl)-5-methyl-3H-pyrrol-4-yl]methanone has a molecular weight of 401.50 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-yl)piperidin-1-yl]-[2-(2,3-difluorophenyl)-5-methyl-3H-pyrrol-4-yl]methanone is sourced from PubChem (CID 70831645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).