1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-[3-(2-methylpropanoyl)-3-azabicyclo[4.1.0]heptan-6-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile

C27H30FN7OS2 — CID 177049351

IUPAC1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-[3-(2-methylpropanoyl)-3-azabicyclo[4.1.0]heptan-6-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile
SMILESCC(C)C(=O)N1CCC2(c3cc(SNC4(CF)CC4)cn4c(-c5nnc(C6(C#N)CC6)s5)ncc34)CC2C1
InChIInChI=1S/C27H30FN7OS2/c1-16(2)23(36)34-8-7-27(10-17(27)12-34)19-9-18(38-33-26(14-28)5-6-26)13-35-20(19)11-30-21(35)22-31-32-24(37-22)25(15-29)3-4-25/h9,11,13,16-17,33H,3-8,10,12,14H2,1-2H3
InChIKeyXZJQIWJPLBUOJP-UHFFFAOYSA-N
MW551.72 g/mol
LogP4.65
Rot. Bonds8

About 1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-[3-(2-methylpropanoyl)-3-azabicyclo[4.1.0]heptan-6-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile

1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-[3-(2-methylpropanoyl)-3-azabicyclo[4.1.0]heptan-6-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile (PubChem CID 177049351) has the molecular formula C27H30FN7OS2 and a molecular weight of 551.72 g/mol. Its IUPAC name is 1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-[3-(2-methylpropanoyl)-3-azabicyclo[4.1.0]heptan-6-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-[3-(2-methylpropanoyl)-3-azabicyclo[4.1.0]heptan-6-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile
PubChem CID177049351
Molecular FormulaC27H30FN7OS2
Molecular Weight551.72 g/mol
Exact Mass551.19
IUPAC Name1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-[3-(2-methylpropanoyl)-3-azabicyclo[4.1.0]heptan-6-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile
SMILESCC(C)C(=O)N1CCC2(c3cc(SNC4(CF)CC4)cn4c(-c5nnc(C6(C#N)CC6)s5)ncc34)CC2C1
InChIInChI=1S/C27H30FN7OS2/c1-16(2)23(36)34-8-7-27(10-17(27)12-34)19-9-18(38-33-26(14-28)5-6-26)13-35-20(19)11-30-21(35)22-31-32-24(37-22)25(15-29)3-4-25/h9,11,13,16-17,33H,3-8,10,12,14H2,1-2H3
InChIKeyXZJQIWJPLBUOJP-UHFFFAOYSA-N
XLogP4.65
TPSA99.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.72
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-[3-(2-methylpropanoyl)-3-azabicyclo[4.1.0]heptan-6-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-[3-(2-methylpropanoyl)-3-azabicyclo[4.1.0]heptan-6-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-[3-(2-methylpropanoyl)-3-azabicyclo[4.1.0]heptan-6-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile (CID 177049351) is 1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-[3-(2-methylpropanoyl)-3-azabicyclo[4.1.0]heptan-6-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-[3-(2-methylpropanoyl)-3-azabicyclo[4.1.0]heptan-6-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-[3-(2-methylpropanoyl)-3-azabicyclo[4.1.0]heptan-6-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile is CC(C)C(=O)N1CCC2(c3cc(SNC4(CF)CC4)cn4c(-c5nnc(C6(C#N)CC6)s5)ncc34)CC2C1.
What is the InChIKey of 1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-[3-(2-methylpropanoyl)-3-azabicyclo[4.1.0]heptan-6-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile?
The InChIKey is XZJQIWJPLBUOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7OS2/c1-16(2)23(36)34-8-7-27(10-17(27)12-34)19-9-18(38-33-26(14-28)5-6-26)13-35-20(19)11-30-21(35)22-31-32-24(37-22)25(15-29)3-4-25/h9,11,13,16-17,33H,3-8,10,12,14H2,1-2H3.
What are the key properties of 1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-[3-(2-methylpropanoyl)-3-azabicyclo[4.1.0]heptan-6-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile?
1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-[3-(2-methylpropanoyl)-3-azabicyclo[4.1.0]heptan-6-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile has a molecular weight of 551.72 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-[3-(2-methylpropanoyl)-3-azabicyclo[4.1.0]heptan-6-yl]imidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 177049351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).