(1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal

C27H36FN7OS2 — CID 177049430

IUPAC(1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal
SMILESCC(C)C=O.[H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1ncc2c(C3CCN(C)CC3)cc(SNC3(CF)CC3)cn12
InChIInChI=1S/C23H28FN7S2.C4H8O/c1-30-8-2-15(3-9-30)17-10-16(33-29-23(13-24)6-7-23)12-31-18(17)11-28-20(31)19(26)32-21(27)22(14-25)4-5-22;1-4(2)3-5/h10-12,15,26-27,29H,2-9,13H2,1H3;3-4H,1-2H3/b26-19-,27-21+;
InChIKeyIYOOYWAUHBJIBR-SQECGVHCSA-N
MW557.77 g/mol
LogP5.42
Rot. Bonds8

About (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal

(1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal (PubChem CID 177049430) has the molecular formula C27H36FN7OS2 and a molecular weight of 557.77 g/mol. Its IUPAC name is (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal.

Molecular Properties

Compound Name(1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal
PubChem CID177049430
Molecular FormulaC27H36FN7OS2
Molecular Weight557.77 g/mol
Exact Mass557.24
IUPAC Name(1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal
SMILESCC(C)C=O.[H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1ncc2c(C3CCN(C)CC3)cc(SNC3(CF)CC3)cn12
InChIInChI=1S/C23H28FN7S2.C4H8O/c1-30-8-2-15(3-9-30)17-10-16(33-29-23(13-24)6-7-23)12-31-18(17)11-28-20(31)19(26)32-21(27)22(14-25)4-5-22;1-4(2)3-5/h10-12,15,26-27,29H,2-9,13H2,1H3;3-4H,1-2H3/b26-19-,27-21+;
InChIKeyIYOOYWAUHBJIBR-SQECGVHCSA-N
XLogP5.42
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.77
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal?
The IUPAC name of (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal (CID 177049430) is (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal.
What is the SMILES notation for (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal?
The canonical SMILES for (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal is CC(C)C=O.[H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1ncc2c(C3CCN(C)CC3)cc(SNC3(CF)CC3)cn12.
What is the InChIKey of (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal?
The InChIKey is IYOOYWAUHBJIBR-SQECGVHCSA-N. The full InChI is InChI=1S/C23H28FN7S2.C4H8O/c1-30-8-2-15(3-9-30)17-10-16(33-29-23(13-24)6-7-23)12-31-18(17)11-28-20(31)19(26)32-21(27)22(14-25)4-5-22;1-4(2)3-5/h10-12,15,26-27,29H,2-9,13H2,1H3;3-4H,1-2H3/b26-19-,27-21+;.
What are the key properties of (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal?
(1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal has a molecular weight of 557.77 g/mol, XLogP of 5.42, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal is sourced from PubChem (CID 177049430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).