2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile

C17H18BrN5O — CID 86839073

IUPAC2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESCn1cc(Br)cc1C(=O)N1CCCN(c2ncccc2C#N)CC1
InChIInChI=1S/C17H18BrN5O/c1-21-12-14(18)10-15(21)17(24)23-7-3-6-22(8-9-23)16-13(11-19)4-2-5-20-16/h2,4-5,10,12H,3,6-9H2,1H3
InChIKeyJCCHCIKNTBJTSV-UHFFFAOYSA-N
MW388.27 g/mol
LogP2.41
Rot. Bonds2

About 2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile

2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile (PubChem CID 86839073) has the molecular formula C17H18BrN5O and a molecular weight of 388.27 g/mol. Its IUPAC name is 2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
PubChem CID86839073
Molecular FormulaC17H18BrN5O
Molecular Weight388.27 g/mol
Exact Mass387.07
IUPAC Name2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESCn1cc(Br)cc1C(=O)N1CCCN(c2ncccc2C#N)CC1
InChIInChI=1S/C17H18BrN5O/c1-21-12-14(18)10-15(21)17(24)23-7-3-6-22(8-9-23)16-13(11-19)4-2-5-20-16/h2,4-5,10,12H,3,6-9H2,1H3
InChIKeyJCCHCIKNTBJTSV-UHFFFAOYSA-N
XLogP2.41
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1-methyl-5-phenylpyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
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2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
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2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
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2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
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2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
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(4-bromo-1-methylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone
CID 43410970
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CID 56548995
2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 58989779
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
CID 2812107
2-[4-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile (CID 86839073) is 2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile is Cn1cc(Br)cc1C(=O)N1CCCN(c2ncccc2C#N)CC1.
What is the InChIKey of 2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The InChIKey is JCCHCIKNTBJTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O/c1-21-12-14(18)10-15(21)17(24)23-7-3-6-22(8-9-23)16-13(11-19)4-2-5-20-16/h2,4-5,10,12H,3,6-9H2,1H3.
What are the key properties of 2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile has a molecular weight of 388.27 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 86839073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).