(1-cyanocyclopropanecarboximidoyl) 6-[(1-cyanocyclopropyl)amino]sulfanyl-7-fluoro-8-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate

C22H21FN8S2 — CID 177049309

IUPAC(1-cyanocyclopropanecarboximidoyl) 6-[(1-cyanocyclopropyl)amino]sulfanyl-7-fluoro-8-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1cnc2c(C3=CCNCC3)c(F)c(SNC3(C#N)CC3)cn12
InChIInChI=1S/C22H21FN8S2/c23-17-15(33-30-22(12-25)5-6-22)10-31-14(18(26)32-20(27)21(11-24)3-4-21)9-29-19(31)16(17)13-1-7-28-8-2-13/h1,9-10,26-28,30H,2-8H2/b26-18-,27-20+
InChIKeyDKGCUFWJZLKVON-ICNIPSTASA-N
MW480.60 g/mol
LogP3.84
Rot. Bonds6

About (1-cyanocyclopropanecarboximidoyl) 6-[(1-cyanocyclopropyl)amino]sulfanyl-7-fluoro-8-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate

(1-cyanocyclopropanecarboximidoyl) 6-[(1-cyanocyclopropyl)amino]sulfanyl-7-fluoro-8-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate (PubChem CID 177049309) has the molecular formula C22H21FN8S2 and a molecular weight of 480.60 g/mol. Its IUPAC name is (1-cyanocyclopropanecarboximidoyl) 6-[(1-cyanocyclopropyl)amino]sulfanyl-7-fluoro-8-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate.

Molecular Properties

Compound Name(1-cyanocyclopropanecarboximidoyl) 6-[(1-cyanocyclopropyl)amino]sulfanyl-7-fluoro-8-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate
PubChem CID177049309
Molecular FormulaC22H21FN8S2
Molecular Weight480.60 g/mol
Exact Mass480.13
IUPAC Name(1-cyanocyclopropanecarboximidoyl) 6-[(1-cyanocyclopropyl)amino]sulfanyl-7-fluoro-8-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1cnc2c(C3=CCNCC3)c(F)c(SNC3(C#N)CC3)cn12
InChIInChI=1S/C22H21FN8S2/c23-17-15(33-30-22(12-25)5-6-22)10-31-14(18(26)32-20(27)21(11-24)3-4-21)9-29-19(31)16(17)13-1-7-28-8-2-13/h1,9-10,26-28,30H,2-8H2/b26-18-,27-20+
InChIKeyDKGCUFWJZLKVON-ICNIPSTASA-N
XLogP3.84
TPSA136.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 53.84
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) 6-[(1-cyanocyclopropyl)amino]sulfanyl-7-fluoro-8-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate?
The IUPAC name of (1-cyanocyclopropanecarboximidoyl) 6-[(1-cyanocyclopropyl)amino]sulfanyl-7-fluoro-8-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate (CID 177049309) is (1-cyanocyclopropanecarboximidoyl) 6-[(1-cyanocyclopropyl)amino]sulfanyl-7-fluoro-8-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate.
What is the SMILES notation for (1-cyanocyclopropanecarboximidoyl) 6-[(1-cyanocyclopropyl)amino]sulfanyl-7-fluoro-8-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate?
The canonical SMILES for (1-cyanocyclopropanecarboximidoyl) 6-[(1-cyanocyclopropyl)amino]sulfanyl-7-fluoro-8-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate is [H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1cnc2c(C3=CCNCC3)c(F)c(SNC3(C#N)CC3)cn12.
What is the InChIKey of (1-cyanocyclopropanecarboximidoyl) 6-[(1-cyanocyclopropyl)amino]sulfanyl-7-fluoro-8-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate?
The InChIKey is DKGCUFWJZLKVON-ICNIPSTASA-N. The full InChI is InChI=1S/C22H21FN8S2/c23-17-15(33-30-22(12-25)5-6-22)10-31-14(18(26)32-20(27)21(11-24)3-4-21)9-29-19(31)16(17)13-1-7-28-8-2-13/h1,9-10,26-28,30H,2-8H2/b26-18-,27-20+.
What are the key properties of (1-cyanocyclopropanecarboximidoyl) 6-[(1-cyanocyclopropyl)amino]sulfanyl-7-fluoro-8-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate?
(1-cyanocyclopropanecarboximidoyl) 6-[(1-cyanocyclopropyl)amino]sulfanyl-7-fluoro-8-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate has a molecular weight of 480.60 g/mol, XLogP of 3.84, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanocyclopropanecarboximidoyl) 6-[(1-cyanocyclopropyl)amino]sulfanyl-7-fluoro-8-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate is sourced from PubChem (CID 177049309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).