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

C27H21ClN4O — CID 11719407

IUPAC6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine
SMILESNc1cccc(Cn2c(-c3ccc(Oc4cccnc4)cc3)ccc2-c2ccccc2Cl)n1
InChIInChI=1S/C27H21ClN4O/c28-24-8-2-1-7-23(24)26-15-14-25(32(26)18-20-5-3-9-27(29)31-20)19-10-12-21(13-11-19)33-22-6-4-16-30-17-22/h1-17H,18H2,(H2,29,31)
InChIKeyBJNBXZWXQWCMNW-UHFFFAOYSA-N
MW452.95 g/mol
LogP6.69
Rot. Bonds6

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

6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine (PubChem CID 11719407) has the molecular formula C27H21ClN4O and a molecular weight of 452.95 g/mol. Its IUPAC name is 6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine
PubChem CID11719407
Molecular FormulaC27H21ClN4O
Molecular Weight452.95 g/mol
Exact Mass452.14
IUPAC Name6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine
SMILESNc1cccc(Cn2c(-c3ccc(Oc4cccnc4)cc3)ccc2-c2ccccc2Cl)n1
InChIInChI=1S/C27H21ClN4O/c28-24-8-2-1-7-23(24)26-15-14-25(32(26)18-20-5-3-9-27(29)31-20)19-10-12-21(13-11-19)33-22-6-4-16-30-17-22/h1-17H,18H2,(H2,29,31)
InChIKeyBJNBXZWXQWCMNW-UHFFFAOYSA-N
XLogP6.69
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.95
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine?
The IUPAC name of 6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine (CID 11719407) is 6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine?
The canonical SMILES for 6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine is Nc1cccc(Cn2c(-c3ccc(Oc4cccnc4)cc3)ccc2-c2ccccc2Cl)n1.
What is the InChIKey of 6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine?
The InChIKey is BJNBXZWXQWCMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O/c28-24-8-2-1-7-23(24)26-15-14-25(32(26)18-20-5-3-9-27(29)31-20)19-10-12-21(13-11-19)33-22-6-4-16-30-17-22/h1-17H,18H2,(H2,29,31).
What are the key properties of 6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine?
6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine has a molecular weight of 452.95 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 11719407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).