4-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide

C17H18N6O — CID 133468618

IUPAC4-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
SMILESN#Cc1cccnc1N1CCCN(c2ccncc2C(N)=O)CC1
InChIInChI=1S/C17H18N6O/c18-11-13-3-1-5-21-17(13)23-8-2-7-22(9-10-23)15-4-6-20-12-14(15)16(19)24/h1,3-6,12H,2,7-10H2,(H2,19,24)
InChIKeyWFVFCIGGZNXVTR-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.16
Rot. Bonds3

About 4-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide

4-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide (PubChem CID 133468618) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 4-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
PubChem CID133468618
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name4-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
SMILESN#Cc1cccnc1N1CCCN(c2ccncc2C(N)=O)CC1
InChIInChI=1S/C17H18N6O/c18-11-13-3-1-5-21-17(13)23-8-2-7-22(9-10-23)15-4-6-20-12-14(15)16(19)24/h1,3-6,12H,2,7-10H2,(H2,19,24)
InChIKeyWFVFCIGGZNXVTR-UHFFFAOYSA-N
XLogP1.16
TPSA99.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide?
The IUPAC name of 4-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide (CID 133468618) is 4-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 4-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide is N#Cc1cccnc1N1CCCN(c2ccncc2C(N)=O)CC1.
What is the InChIKey of 4-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide?
The InChIKey is WFVFCIGGZNXVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c18-11-13-3-1-5-21-17(13)23-8-2-7-22(9-10-23)15-4-6-20-12-14(15)16(19)24/h1,3-6,12H,2,7-10H2,(H2,19,24).
What are the key properties of 4-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide?
4-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide has a molecular weight of 322.37 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 133468618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).