[4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone

C27H29N7O — CID 110151805

IUPAC[4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone
SMILESCn1cc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC(Cc4cnccn4)C3)ccn2)cn1
InChIInChI=1S/C27H29N7O/c1-32-20-24(15-31-32)26-14-23(7-8-30-26)27(35)34-12-11-33(17-21-5-3-2-4-6-21)18-22(19-34)13-25-16-28-9-10-29-25/h2-10,14-16,20,22H,11-13,17-19H2,1H3
InChIKeyRPNSNVLZVUCLSB-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.09
Rot. Bonds6

About [4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone

[4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone (PubChem CID 110151805) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is [4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone
PubChem CID110151805
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name[4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone
SMILESCn1cc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC(Cc4cnccn4)C3)ccn2)cn1
InChIInChI=1S/C27H29N7O/c1-32-20-24(15-31-32)26-14-23(7-8-30-26)27(35)34-12-11-33(17-21-5-3-2-4-6-21)18-22(19-34)13-25-16-28-9-10-29-25/h2-10,14-16,20,22H,11-13,17-19H2,1H3
InChIKeyRPNSNVLZVUCLSB-UHFFFAOYSA-N
XLogP3.09
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

N-[4-(5-Ethyl-3-Pyridin-3-Yl-1h-Pyrazol-1-Yl)phenyl]pyridine-3-Carboxamide
CID 9820664
Cholesterol 24-hydroxylase-IN-1
CID 118450616
1H-Indazole-3-carboxamide, 1-(1-methylethyl)-N-((1-(2-(2-pyridinyl)ethyl)-4-piperidinyl)methyl)-, monohydrochloride
CID 21252903
N-ethyl-5-methyl-N-[2-[3-(6-methyl-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide
CID 57389484
N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
CID 57389725
N-ethyl-N-[(2S)-1-[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
CID 72700543
US10022354, Example 71
CID 121279677
US10022354, Example 69
CID 121279703
N-[(Pyridin-2-Yl)methyl]-4-[4-(Pyridin-4-Yl)-1h-Pyrazol-1-Yl]benzamide
CID 3685259
2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide
CID 155818571
5-(1-methylpyrazol-4-yl)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridine-3-carboxamide
CID 137646593
4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-pyridinyl)benzamide
CID 826943

Frequently Asked Questions

What is the IUPAC name of [4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone?
The IUPAC name of [4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone (CID 110151805) is [4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone.
What is the SMILES notation for [4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone?
The canonical SMILES for [4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone is Cn1cc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC(Cc4cnccn4)C3)ccn2)cn1.
What is the InChIKey of [4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone?
The InChIKey is RPNSNVLZVUCLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-32-20-24(15-31-32)26-14-23(7-8-30-26)27(35)34-12-11-33(17-21-5-3-2-4-6-21)18-22(19-34)13-25-16-28-9-10-29-25/h2-10,14-16,20,22H,11-13,17-19H2,1H3.
What are the key properties of [4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone?
[4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone has a molecular weight of 467.58 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone is sourced from PubChem (CID 110151805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).