azepan-1-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone

C21H21N7O — CID 167448880

IUPACazepan-1-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
SMILESO=C(c1cnc2c(ccn2-c2ccc(-c3ncn[nH]3)nc2)c1)N1CCCCCC1
InChIInChI=1S/C21H21N7O/c29-21(27-8-3-1-2-4-9-27)16-11-15-7-10-28(20(15)23-12-16)17-5-6-18(22-13-17)19-24-14-25-26-19/h5-7,10-14H,1-4,8-9H2,(H,24,25,26)
InChIKeyLIKLZNAXZQGYLC-UHFFFAOYSA-N
MW387.45 g/mol
LogP3.22
Rot. Bonds3

About azepan-1-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone

azepan-1-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone (PubChem CID 167448880) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is azepan-1-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
PubChem CID167448880
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Nameazepan-1-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
SMILESO=C(c1cnc2c(ccn2-c2ccc(-c3ncn[nH]3)nc2)c1)N1CCCCCC1
InChIInChI=1S/C21H21N7O/c29-21(27-8-3-1-2-4-9-27)16-11-15-7-10-28(20(15)23-12-16)17-5-6-18(22-13-17)19-24-14-25-26-19/h5-7,10-14H,1-4,8-9H2,(H,24,25,26)
InChIKeyLIKLZNAXZQGYLC-UHFFFAOYSA-N
XLogP3.22
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-azaspiro[2.5]octan-6-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 167449033
(4,4-difluoropiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 156810954
(4-fluoro-4-methylpiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 164986495
[1-(6-amino-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 156811222
[1-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 164969812
(1,1-dioxo-1,4-thiazinan-4-yl)-[1-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 167448842
piperidin-1-yl-(1-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-5-yl)methanone
CID 156810735
[5-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]boronic acid
CID 167448824
(1-phenylpyrrolo[2,3-b]pyridin-5-yl)-piperidin-1-ylmethanone
CID 164780325
[1-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone
CID 167448809
(4,4-difluoropiperidin-1-yl)-[1-[4-fluoro-3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 167449039
[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 156811184

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone (CID 167448880) is azepan-1-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone is O=C(c1cnc2c(ccn2-c2ccc(-c3ncn[nH]3)nc2)c1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?
The InChIKey is LIKLZNAXZQGYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c29-21(27-8-3-1-2-4-9-27)16-11-15-7-10-28(20(15)23-12-16)17-5-6-18(22-13-17)19-24-14-25-26-19/h5-7,10-14H,1-4,8-9H2,(H,24,25,26).
What are the key properties of azepan-1-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?
azepan-1-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone has a molecular weight of 387.45 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone is sourced from PubChem (CID 167448880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).