2-[3-[3-[7-(3-aminopyrazolidin-4-yl)-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile

C20H23N9O2S — CID 163408030

IUPAC2-[3-[3-[7-(3-aminopyrazolidin-4-yl)-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile
SMILESCS(=O)(=O)N1CC(CC#N)(n2ccc(-c3nc(C4CNNC4N)cc4ncccc34)n2)C1
InChIInChI=1S/C20H23N9O2S/c1-32(30,31)28-11-20(12-28,5-6-21)29-8-4-15(27-29)18-13-3-2-7-23-16(13)9-17(25-18)14-10-24-26-19(14)22/h2-4,7-9,14,19,24,26H,5,10-12,22H2,1H3
InChIKeyHHTJNBXKFZEXLR-UHFFFAOYSA-N
MW453.53 g/mol
LogP-0.15
Rot. Bonds5

About 2-[3-[3-[7-(3-aminopyrazolidin-4-yl)-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile

2-[3-[3-[7-(3-aminopyrazolidin-4-yl)-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile (PubChem CID 163408030) has the molecular formula C20H23N9O2S and a molecular weight of 453.53 g/mol. Its IUPAC name is 2-[3-[3-[7-(3-aminopyrazolidin-4-yl)-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[3-[7-(3-aminopyrazolidin-4-yl)-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile
PubChem CID163408030
Molecular FormulaC20H23N9O2S
Molecular Weight453.53 g/mol
Exact Mass453.17
IUPAC Name2-[3-[3-[7-(3-aminopyrazolidin-4-yl)-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile
SMILESCS(=O)(=O)N1CC(CC#N)(n2ccc(-c3nc(C4CNNC4N)cc4ncccc34)n2)C1
InChIInChI=1S/C20H23N9O2S/c1-32(30,31)28-11-20(12-28,5-6-21)29-8-4-15(27-29)18-13-3-2-7-23-16(13)9-17(25-18)14-10-24-26-19(14)22/h2-4,7-9,14,19,24,26H,5,10-12,22H2,1H3
InChIKeyHHTJNBXKFZEXLR-UHFFFAOYSA-N
XLogP-0.15
TPSA154.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[1-methylsulfonyl-3-[3-[7-(1,3-oxazol-5-yl)-1,6-naphthyridin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 146591673
2-[1-methylsulfonyl-3-[3-[7-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 142530290
2-[1-cyclopropylsulfonyl-3-[3-[7-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 142530274
2-[1-[3-[7-(5-aminopyrazolidin-3-yl)-1,6-naphthyridin-5-yl]pyrazol-1-yl]-3-methoxycyclobutyl]acetonitrile
CID 163408026
2-[6-[3-(7-pyrazolidin-3-yl-1,6-naphthyridin-5-yl)pyrazol-1-yl]-2-oxaspiro[3.3]heptan-6-yl]acetonitrile
CID 163408022
2-[1-methylsulfonyl-3-[4-[7-(6-oxo-3H-pyridin-3-yl)quinolin-5-yl]triazol-1-yl]azetidin-3-yl]acetonitrile
CID 163408045
2-[3-(4-aminopyrazol-1-yl)-1-methylsulfonylazetidin-3-yl]acetonitrile
CID 163210881
2-[1-[4-[7-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]-3-methoxycyclobutyl]acetonitrile
CID 142530293
2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 129237027
2-[3-[3-[7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
CID 146591670
2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile
CID 122667431
2-[1-methylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile
CID 122693693

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[7-(3-aminopyrazolidin-4-yl)-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[3-[7-(3-aminopyrazolidin-4-yl)-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile (CID 163408030) is 2-[3-[3-[7-(3-aminopyrazolidin-4-yl)-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[3-[7-(3-aminopyrazolidin-4-yl)-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[3-[7-(3-aminopyrazolidin-4-yl)-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile is CS(=O)(=O)N1CC(CC#N)(n2ccc(-c3nc(C4CNNC4N)cc4ncccc34)n2)C1.
What is the InChIKey of 2-[3-[3-[7-(3-aminopyrazolidin-4-yl)-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile?
The InChIKey is HHTJNBXKFZEXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N9O2S/c1-32(30,31)28-11-20(12-28,5-6-21)29-8-4-15(27-29)18-13-3-2-7-23-16(13)9-17(25-18)14-10-24-26-19(14)22/h2-4,7-9,14,19,24,26H,5,10-12,22H2,1H3.
What are the key properties of 2-[3-[3-[7-(3-aminopyrazolidin-4-yl)-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile?
2-[3-[3-[7-(3-aminopyrazolidin-4-yl)-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile has a molecular weight of 453.53 g/mol, XLogP of -0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[7-(3-aminopyrazolidin-4-yl)-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile is sourced from PubChem (CID 163408030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).