6-[[2-(2-chlorophenyl)-5-[4-(1,2-dihydropyridin-3-yl)phenyl]pyrrol-1-yl]methyl]pyridin-2-amine

C27H23ClN4 — CID 11669330

IUPAC6-[[2-(2-chlorophenyl)-5-[4-(1,2-dihydropyridin-3-yl)phenyl]pyrrol-1-yl]methyl]pyridin-2-amine
SMILESNc1cccc(Cn2c(-c3ccc(C4=CC=CNC4)cc3)ccc2-c2ccccc2Cl)n1
InChIInChI=1S/C27H23ClN4/c28-24-8-2-1-7-23(24)26-15-14-25(32(26)18-22-6-3-9-27(29)31-22)20-12-10-19(11-13-20)21-5-4-16-30-17-21/h1-16,30H,17-18H2,(H2,29,31)
InChIKeyBDUHZTOPCSMEPZ-UHFFFAOYSA-N
MW438.96 g/mol
LogP6.00
Rot. Bonds5

About 6-[[2-(2-chlorophenyl)-5-[4-(1,2-dihydropyridin-3-yl)phenyl]pyrrol-1-yl]methyl]pyridin-2-amine

6-[[2-(2-chlorophenyl)-5-[4-(1,2-dihydropyridin-3-yl)phenyl]pyrrol-1-yl]methyl]pyridin-2-amine (PubChem CID 11669330) has the molecular formula C27H23ClN4 and a molecular weight of 438.96 g/mol. Its IUPAC name is 6-[[2-(2-chlorophenyl)-5-[4-(1,2-dihydropyridin-3-yl)phenyl]pyrrol-1-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-[[2-(2-chlorophenyl)-5-[4-(1,2-dihydropyridin-3-yl)phenyl]pyrrol-1-yl]methyl]pyridin-2-amine
PubChem CID11669330
Molecular FormulaC27H23ClN4
Molecular Weight438.96 g/mol
Exact Mass438.16
IUPAC Name6-[[2-(2-chlorophenyl)-5-[4-(1,2-dihydropyridin-3-yl)phenyl]pyrrol-1-yl]methyl]pyridin-2-amine
SMILESNc1cccc(Cn2c(-c3ccc(C4=CC=CNC4)cc3)ccc2-c2ccccc2Cl)n1
InChIInChI=1S/C27H23ClN4/c28-24-8-2-1-7-23(24)26-15-14-25(32(26)18-22-6-3-9-27(29)31-22)20-12-10-19(11-13-20)21-5-4-16-30-17-21/h1-16,30H,17-18H2,(H2,29,31)
InChIKeyBDUHZTOPCSMEPZ-UHFFFAOYSA-N
XLogP6.00
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.96
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-chlorophenyl)-5-[4-(1,2-dihydropyridin-3-yl)phenyl]pyrrol-1-yl]methyl]pyridin-2-amine?
The IUPAC name of 6-[[2-(2-chlorophenyl)-5-[4-(1,2-dihydropyridin-3-yl)phenyl]pyrrol-1-yl]methyl]pyridin-2-amine (CID 11669330) is 6-[[2-(2-chlorophenyl)-5-[4-(1,2-dihydropyridin-3-yl)phenyl]pyrrol-1-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 6-[[2-(2-chlorophenyl)-5-[4-(1,2-dihydropyridin-3-yl)phenyl]pyrrol-1-yl]methyl]pyridin-2-amine?
The canonical SMILES for 6-[[2-(2-chlorophenyl)-5-[4-(1,2-dihydropyridin-3-yl)phenyl]pyrrol-1-yl]methyl]pyridin-2-amine is Nc1cccc(Cn2c(-c3ccc(C4=CC=CNC4)cc3)ccc2-c2ccccc2Cl)n1.
What is the InChIKey of 6-[[2-(2-chlorophenyl)-5-[4-(1,2-dihydropyridin-3-yl)phenyl]pyrrol-1-yl]methyl]pyridin-2-amine?
The InChIKey is BDUHZTOPCSMEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4/c28-24-8-2-1-7-23(24)26-15-14-25(32(26)18-22-6-3-9-27(29)31-22)20-12-10-19(11-13-20)21-5-4-16-30-17-21/h1-16,30H,17-18H2,(H2,29,31).
What are the key properties of 6-[[2-(2-chlorophenyl)-5-[4-(1,2-dihydropyridin-3-yl)phenyl]pyrrol-1-yl]methyl]pyridin-2-amine?
6-[[2-(2-chlorophenyl)-5-[4-(1,2-dihydropyridin-3-yl)phenyl]pyrrol-1-yl]methyl]pyridin-2-amine has a molecular weight of 438.96 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-chlorophenyl)-5-[4-(1,2-dihydropyridin-3-yl)phenyl]pyrrol-1-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 11669330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).