5-[4-(5-chloropyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile

C18H18ClN5O2 — CID 135092194

IUPAC5-[4-(5-chloropyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile
SMILESCn1cc(C#N)cc1C(=O)N1CCCN(C(=O)c2ccc(Cl)cn2)CC1
InChIInChI=1S/C18H18ClN5O2/c1-22-12-13(10-20)9-16(22)18(26)24-6-2-5-23(7-8-24)17(25)15-4-3-14(19)11-21-15/h3-4,9,11-12H,2,5-8H2,1H3
InChIKeySFGCWNWXKSCMEG-UHFFFAOYSA-N
MW371.83 g/mol
LogP1.93
Rot. Bonds2

About 5-[4-(5-chloropyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile

5-[4-(5-chloropyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile (PubChem CID 135092194) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 5-[4-(5-chloropyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[4-(5-chloropyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile
PubChem CID135092194
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name5-[4-(5-chloropyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile
SMILESCn1cc(C#N)cc1C(=O)N1CCCN(C(=O)c2ccc(Cl)cn2)CC1
InChIInChI=1S/C18H18ClN5O2/c1-22-12-13(10-20)9-16(22)18(26)24-6-2-5-23(7-8-24)17(25)15-4-3-14(19)11-21-15/h3-4,9,11-12H,2,5-8H2,1H3
InChIKeySFGCWNWXKSCMEG-UHFFFAOYSA-N
XLogP1.93
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-chloropyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile?
The IUPAC name of 5-[4-(5-chloropyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile (CID 135092194) is 5-[4-(5-chloropyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 5-[4-(5-chloropyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile?
The canonical SMILES for 5-[4-(5-chloropyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile is Cn1cc(C#N)cc1C(=O)N1CCCN(C(=O)c2ccc(Cl)cn2)CC1.
What is the InChIKey of 5-[4-(5-chloropyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile?
The InChIKey is SFGCWNWXKSCMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-22-12-13(10-20)9-16(22)18(26)24-6-2-5-23(7-8-24)17(25)15-4-3-14(19)11-21-15/h3-4,9,11-12H,2,5-8H2,1H3.
What are the key properties of 5-[4-(5-chloropyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile?
5-[4-(5-chloropyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile has a molecular weight of 371.83 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-chloropyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 135092194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).