[(1-cyanocyclopropyl)-[8-(4-fluoropiperidin-4-yl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridine-3-carboximidoyl]sulfanylmethylidene]azanium

C22H27FN7O2S2+ — CID 177049266

IUPAC[(1-cyanocyclopropyl)-[8-(4-fluoropiperidin-4-yl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridine-3-carboximidoyl]sulfanylmethylidene]azanium
SMILES[H]/N=C(\SC(=[NH2+])C1(C#N)CC1)c1ncc2c(C3(F)CCNCC3)cc(S(=O)(=O)NC3(C)CC3)cn12
InChIInChI=1S/C22H26FN7O2S2/c1-20(2-3-20)29-34(31,32)14-10-15(22(23)6-8-27-9-7-22)16-11-28-18(30(16)12-14)17(25)33-19(26)21(13-24)4-5-21/h10-12,25-27,29H,2-9H2,1H3/p+1/b25-17-,26-19?
InChIKeyIMNLXWVNBOKXGO-QOJDXLMGSA-O
MW504.64 g/mol
LogP1.23
Rot. Bonds6

About [(1-cyanocyclopropyl)-[8-(4-fluoropiperidin-4-yl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridine-3-carboximidoyl]sulfanylmethylidene]azanium

[(1-cyanocyclopropyl)-[8-(4-fluoropiperidin-4-yl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridine-3-carboximidoyl]sulfanylmethylidene]azanium (PubChem CID 177049266) has the molecular formula C22H27FN7O2S2+ and a molecular weight of 504.64 g/mol. Its IUPAC name is [(1-cyanocyclopropyl)-[8-(4-fluoropiperidin-4-yl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridine-3-carboximidoyl]sulfanylmethylidene]azanium.

Molecular Properties

Compound Name[(1-cyanocyclopropyl)-[8-(4-fluoropiperidin-4-yl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridine-3-carboximidoyl]sulfanylmethylidene]azanium
PubChem CID177049266
Molecular FormulaC22H27FN7O2S2+
Molecular Weight504.64 g/mol
Exact Mass504.16
IUPAC Name[(1-cyanocyclopropyl)-[8-(4-fluoropiperidin-4-yl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridine-3-carboximidoyl]sulfanylmethylidene]azanium
SMILES[H]/N=C(\SC(=[NH2+])C1(C#N)CC1)c1ncc2c(C3(F)CCNCC3)cc(S(=O)(=O)NC3(C)CC3)cn12
InChIInChI=1S/C22H26FN7O2S2/c1-20(2-3-20)29-34(31,32)14-10-15(22(23)6-8-27-9-7-22)16-11-28-18(30(16)12-14)17(25)33-19(26)21(13-24)4-5-21/h10-12,25-27,29H,2-9H2,1H3/p+1/b25-17-,26-19?
InChIKeyIMNLXWVNBOKXGO-QOJDXLMGSA-O
XLogP1.23
TPSA148.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1-cyanocyclopropyl)-[8-(4-fluoropiperidin-4-yl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridine-3-carboximidoyl]sulfanylmethylidene]azanium?
The IUPAC name of [(1-cyanocyclopropyl)-[8-(4-fluoropiperidin-4-yl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridine-3-carboximidoyl]sulfanylmethylidene]azanium (CID 177049266) is [(1-cyanocyclopropyl)-[8-(4-fluoropiperidin-4-yl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridine-3-carboximidoyl]sulfanylmethylidene]azanium.
What is the SMILES notation for [(1-cyanocyclopropyl)-[8-(4-fluoropiperidin-4-yl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridine-3-carboximidoyl]sulfanylmethylidene]azanium?
The canonical SMILES for [(1-cyanocyclopropyl)-[8-(4-fluoropiperidin-4-yl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridine-3-carboximidoyl]sulfanylmethylidene]azanium is [H]/N=C(\SC(=[NH2+])C1(C#N)CC1)c1ncc2c(C3(F)CCNCC3)cc(S(=O)(=O)NC3(C)CC3)cn12.
What is the InChIKey of [(1-cyanocyclopropyl)-[8-(4-fluoropiperidin-4-yl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridine-3-carboximidoyl]sulfanylmethylidene]azanium?
The InChIKey is IMNLXWVNBOKXGO-QOJDXLMGSA-O. The full InChI is InChI=1S/C22H26FN7O2S2/c1-20(2-3-20)29-34(31,32)14-10-15(22(23)6-8-27-9-7-22)16-11-28-18(30(16)12-14)17(25)33-19(26)21(13-24)4-5-21/h10-12,25-27,29H,2-9H2,1H3/p+1/b25-17-,26-19?.
What are the key properties of [(1-cyanocyclopropyl)-[8-(4-fluoropiperidin-4-yl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridine-3-carboximidoyl]sulfanylmethylidene]azanium?
[(1-cyanocyclopropyl)-[8-(4-fluoropiperidin-4-yl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridine-3-carboximidoyl]sulfanylmethylidene]azanium has a molecular weight of 504.64 g/mol, XLogP of 1.23, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-cyanocyclopropyl)-[8-(4-fluoropiperidin-4-yl)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridine-3-carboximidoyl]sulfanylmethylidene]azanium is sourced from PubChem (CID 177049266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).