1-(3-azabicyclo[4.1.0]heptan-3-yl)-2-methylpropan-1-one;1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile

C27H32FN7OS2 — CID 177049526

IUPAC1-(3-azabicyclo[4.1.0]heptan-3-yl)-2-methylpropan-1-one;1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile
SMILESCC(C)C(=O)N1CCC2CC2C1.N#CC1(c2nnc(-c3ncc4ccc(SNC5(CF)CC5)cn34)s2)CC1
InChIInChI=1S/C17H15FN6S2.C10H17NO/c18-9-17(5-6-17)23-26-12-2-1-11-7-20-13(24(11)8-12)14-21-22-15(25-14)16(10-19)3-4-16;1-7(2)10(12)11-4-3-8-5-9(8)6-11/h1-2,7-8,23H,3-6,9H2;7-9H,3-6H2,1-2H3
InChIKeyUMHCPGSXWGDUSY-UHFFFAOYSA-N
MW553.73 g/mol
LogP5.02
Rot. Bonds7

About 1-(3-azabicyclo[4.1.0]heptan-3-yl)-2-methylpropan-1-one;1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile

1-(3-azabicyclo[4.1.0]heptan-3-yl)-2-methylpropan-1-one;1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile (PubChem CID 177049526) has the molecular formula C27H32FN7OS2 and a molecular weight of 553.73 g/mol. Its IUPAC name is 1-(3-azabicyclo[4.1.0]heptan-3-yl)-2-methylpropan-1-one;1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-azabicyclo[4.1.0]heptan-3-yl)-2-methylpropan-1-one;1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile
PubChem CID177049526
Molecular FormulaC27H32FN7OS2
Molecular Weight553.73 g/mol
Exact Mass553.21
IUPAC Name1-(3-azabicyclo[4.1.0]heptan-3-yl)-2-methylpropan-1-one;1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile
SMILESCC(C)C(=O)N1CCC2CC2C1.N#CC1(c2nnc(-c3ncc4ccc(SNC5(CF)CC5)cn34)s2)CC1
InChIInChI=1S/C17H15FN6S2.C10H17NO/c18-9-17(5-6-17)23-26-12-2-1-11-7-20-13(24(11)8-12)14-21-22-15(25-14)16(10-19)3-4-16;1-7(2)10(12)11-4-3-8-5-9(8)6-11/h1-2,7-8,23H,3-6,9H2;7-9H,3-6H2,1-2H3
InChIKeyUMHCPGSXWGDUSY-UHFFFAOYSA-N
XLogP5.02
TPSA99.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.73
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(3-azabicyclo[4.1.0]heptan-3-yl)-2-methylpropan-1-one;1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-azabicyclo[4.1.0]heptan-3-yl)-2-methylpropan-1-one;1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-(3-azabicyclo[4.1.0]heptan-3-yl)-2-methylpropan-1-one;1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile (CID 177049526) is 1-(3-azabicyclo[4.1.0]heptan-3-yl)-2-methylpropan-1-one;1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(3-azabicyclo[4.1.0]heptan-3-yl)-2-methylpropan-1-one;1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(3-azabicyclo[4.1.0]heptan-3-yl)-2-methylpropan-1-one;1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile is CC(C)C(=O)N1CCC2CC2C1.N#CC1(c2nnc(-c3ncc4ccc(SNC5(CF)CC5)cn34)s2)CC1.
What is the InChIKey of 1-(3-azabicyclo[4.1.0]heptan-3-yl)-2-methylpropan-1-one;1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile?
The InChIKey is UMHCPGSXWGDUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6S2.C10H17NO/c18-9-17(5-6-17)23-26-12-2-1-11-7-20-13(24(11)8-12)14-21-22-15(25-14)16(10-19)3-4-16;1-7(2)10(12)11-4-3-8-5-9(8)6-11/h1-2,7-8,23H,3-6,9H2;7-9H,3-6H2,1-2H3.
What are the key properties of 1-(3-azabicyclo[4.1.0]heptan-3-yl)-2-methylpropan-1-one;1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile?
1-(3-azabicyclo[4.1.0]heptan-3-yl)-2-methylpropan-1-one;1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile has a molecular weight of 553.73 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azabicyclo[4.1.0]heptan-3-yl)-2-methylpropan-1-one;1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 177049526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).