(1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[3-(fluoromethyl)piperazin-1-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate

C22H26ClFN8S2 — CID 177049330

IUPAC(1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[3-(fluoromethyl)piperazin-1-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1nc(Cl)c2c(N3CCNC(CF)C3)cc(SNC3(C)CC3)cn12
InChIInChI=1S/C22H26ClFN8S2/c1-21(2-3-21)30-34-14-8-15(31-7-6-28-13(9-24)10-31)16-17(23)29-19(32(16)11-14)18(26)33-20(27)22(12-25)4-5-22/h8,11,13,26-28,30H,2-7,9-10H2,1H3/b26-18-,27-20+
InChIKeyAHAQNTHHDPSUPE-ICNIPSTASA-N
MW521.09 g/mol
LogP4.22
Rot. Bonds7

About (1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[3-(fluoromethyl)piperazin-1-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate

(1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[3-(fluoromethyl)piperazin-1-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate (PubChem CID 177049330) has the molecular formula C22H26ClFN8S2 and a molecular weight of 521.09 g/mol. Its IUPAC name is (1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[3-(fluoromethyl)piperazin-1-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate.

Molecular Properties

Compound Name(1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[3-(fluoromethyl)piperazin-1-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate
PubChem CID177049330
Molecular FormulaC22H26ClFN8S2
Molecular Weight521.09 g/mol
Exact Mass520.14
IUPAC Name(1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[3-(fluoromethyl)piperazin-1-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1nc(Cl)c2c(N3CCNC(CF)C3)cc(SNC3(C)CC3)cn12
InChIInChI=1S/C22H26ClFN8S2/c1-21(2-3-21)30-34-14-8-15(31-7-6-28-13(9-24)10-31)16-17(23)29-19(32(16)11-14)18(26)33-20(27)22(12-25)4-5-22/h8,11,13,26-28,30H,2-7,9-10H2,1H3/b26-18-,27-20+
InChIKeyAHAQNTHHDPSUPE-ICNIPSTASA-N
XLogP4.22
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.09
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[3-(fluoromethyl)piperazin-1-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate?
The IUPAC name of (1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[3-(fluoromethyl)piperazin-1-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate (CID 177049330) is (1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[3-(fluoromethyl)piperazin-1-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate.
What is the SMILES notation for (1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[3-(fluoromethyl)piperazin-1-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate?
The canonical SMILES for (1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[3-(fluoromethyl)piperazin-1-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate is [H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1nc(Cl)c2c(N3CCNC(CF)C3)cc(SNC3(C)CC3)cn12.
What is the InChIKey of (1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[3-(fluoromethyl)piperazin-1-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate?
The InChIKey is AHAQNTHHDPSUPE-ICNIPSTASA-N. The full InChI is InChI=1S/C22H26ClFN8S2/c1-21(2-3-21)30-34-14-8-15(31-7-6-28-13(9-24)10-31)16-17(23)29-19(32(16)11-14)18(26)33-20(27)22(12-25)4-5-22/h8,11,13,26-28,30H,2-7,9-10H2,1H3/b26-18-,27-20+.
What are the key properties of (1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[3-(fluoromethyl)piperazin-1-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate?
(1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[3-(fluoromethyl)piperazin-1-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate has a molecular weight of 521.09 g/mol, XLogP of 4.22, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[3-(fluoromethyl)piperazin-1-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate is sourced from PubChem (CID 177049330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).