1-[3-(1H-indazol-4-ylsulfanylamino)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile

C22H26N6OS — CID 143877386

IUPAC1-[3-(1H-indazol-4-ylsulfanylamino)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NSc2cccc3[nH]ncc23)CC1
InChIInChI=1S/C22H26N6OS/c1-16-7-11-28(12-8-16)22(29)20(9-13-27-10-3-4-17(27)14-23)26-30-21-6-2-5-19-18(21)15-24-25-19/h2-6,10,15-16,20,26H,7-9,11-13H2,1H3,(H,24,25)
InChIKeyZZRWJCXGMQKWIC-UHFFFAOYSA-N
MW422.56 g/mol
LogP3.55
Rot. Bonds7

About 1-[3-(1H-indazol-4-ylsulfanylamino)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile

1-[3-(1H-indazol-4-ylsulfanylamino)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile (PubChem CID 143877386) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is 1-[3-(1H-indazol-4-ylsulfanylamino)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[3-(1H-indazol-4-ylsulfanylamino)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile
PubChem CID143877386
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC Name1-[3-(1H-indazol-4-ylsulfanylamino)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NSc2cccc3[nH]ncc23)CC1
InChIInChI=1S/C22H26N6OS/c1-16-7-11-28(12-8-16)22(29)20(9-13-27-10-3-4-17(27)14-23)26-30-21-6-2-5-19-18(21)15-24-25-19/h2-6,10,15-16,20,26H,7-9,11-13H2,1H3,(H,24,25)
InChIKeyZZRWJCXGMQKWIC-UHFFFAOYSA-N
XLogP3.55
TPSA89.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-indazol-4-ylsulfanylamino)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[3-(1H-indazol-4-ylsulfanylamino)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile (CID 143877386) is 1-[3-(1H-indazol-4-ylsulfanylamino)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[3-(1H-indazol-4-ylsulfanylamino)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[3-(1H-indazol-4-ylsulfanylamino)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile is CC1CCN(C(=O)C(CCn2cccc2C#N)NSc2cccc3[nH]ncc23)CC1.
What is the InChIKey of 1-[3-(1H-indazol-4-ylsulfanylamino)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile?
The InChIKey is ZZRWJCXGMQKWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-16-7-11-28(12-8-16)22(29)20(9-13-27-10-3-4-17(27)14-23)26-30-21-6-2-5-19-18(21)15-24-25-19/h2-6,10,15-16,20,26H,7-9,11-13H2,1H3,(H,24,25).
What are the key properties of 1-[3-(1H-indazol-4-ylsulfanylamino)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile?
1-[3-(1H-indazol-4-ylsulfanylamino)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile has a molecular weight of 422.56 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-indazol-4-ylsulfanylamino)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 143877386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).