1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]azepane

C27H27F2N3 — CID 58804220

IUPAC1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]azepane
SMILESFc1cccc(F)c1C1=NC(c2ccc(-c3ccc(N4CCCCCC4)nc3)cc2)CC1
InChIInChI=1S/C27H27F2N3/c28-22-6-5-7-23(29)27(22)25-14-13-24(31-25)20-10-8-19(9-11-20)21-12-15-26(30-18-21)32-16-3-1-2-4-17-32/h5-12,15,18,24H,1-4,13-14,16-17H2
InChIKeyDDDXQWCHCYVGRM-UHFFFAOYSA-N
MW431.53 g/mol
LogP6.73
Rot. Bonds4

About 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]azepane

1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]azepane (PubChem CID 58804220) has the molecular formula C27H27F2N3 and a molecular weight of 431.53 g/mol. Its IUPAC name is 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]azepane.

Molecular Properties

Compound Name1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]azepane
PubChem CID58804220
Molecular FormulaC27H27F2N3
Molecular Weight431.53 g/mol
Exact Mass431.22
IUPAC Name1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]azepane
SMILESFc1cccc(F)c1C1=NC(c2ccc(-c3ccc(N4CCCCCC4)nc3)cc2)CC1
InChIInChI=1S/C27H27F2N3/c28-22-6-5-7-23(29)27(22)25-14-13-24(31-25)20-10-8-19(9-11-20)21-12-15-26(30-18-21)32-16-3-1-2-4-17-32/h5-12,15,18,24H,1-4,13-14,16-17H2
InChIKeyDDDXQWCHCYVGRM-UHFFFAOYSA-N
XLogP6.73
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]azepane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]azepane?
The IUPAC name of 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]azepane (CID 58804220) is 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]azepane.
What is the SMILES notation for 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]azepane?
The canonical SMILES for 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]azepane is Fc1cccc(F)c1C1=NC(c2ccc(-c3ccc(N4CCCCCC4)nc3)cc2)CC1.
What is the InChIKey of 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]azepane?
The InChIKey is DDDXQWCHCYVGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3/c28-22-6-5-7-23(29)27(22)25-14-13-24(31-25)20-10-8-19(9-11-20)21-12-15-26(30-18-21)32-16-3-1-2-4-17-32/h5-12,15,18,24H,1-4,13-14,16-17H2.
What are the key properties of 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]azepane?
1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]azepane has a molecular weight of 431.53 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]azepane is sourced from PubChem (CID 58804220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).