1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile

C21H23FN8S2 — CID 177049491

IUPAC1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2nnc(-c3ncc4c(N5CCNCC5)cc(SNC5(CF)CC5)cn34)s2)CC1
InChIInChI=1S/C21H23FN8S2/c22-12-21(3-4-21)28-32-14-9-15(29-7-5-24-6-8-29)16-10-25-17(30(16)11-14)18-26-27-19(31-18)20(13-23)1-2-20/h9-11,24,28H,1-8,12H2
InChIKeyXVZIFUOYRQJWOA-UHFFFAOYSA-N
MW470.60 g/mol
LogP2.92
Rot. Bonds7

About 1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile

1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile (PubChem CID 177049491) has the molecular formula C21H23FN8S2 and a molecular weight of 470.60 g/mol. Its IUPAC name is 1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[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-piperazin-1-ylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile
PubChem CID177049491
Molecular FormulaC21H23FN8S2
Molecular Weight470.60 g/mol
Exact Mass470.15
IUPAC Name1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2nnc(-c3ncc4c(N5CCNCC5)cc(SNC5(CF)CC5)cn34)s2)CC1
InChIInChI=1S/C21H23FN8S2/c22-12-21(3-4-21)28-32-14-9-15(29-7-5-24-6-8-29)16-10-25-17(30(16)11-14)18-26-27-19(31-18)20(13-23)1-2-20/h9-11,24,28H,1-8,12H2
InChIKeyXVZIFUOYRQJWOA-UHFFFAOYSA-N
XLogP2.92
TPSA94.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[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-piperazin-1-ylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile (CID 177049491) is 1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[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-piperazin-1-ylimidazo[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-piperazin-1-ylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile is N#CC1(c2nnc(-c3ncc4c(N5CCNCC5)cc(SNC5(CF)CC5)cn34)s2)CC1.
What is the InChIKey of 1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile?
The InChIKey is XVZIFUOYRQJWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN8S2/c22-12-21(3-4-21)28-32-14-9-15(29-7-5-24-6-8-29)16-10-25-17(30(16)11-14)18-26-27-19(31-18)20(13-23)1-2-20/h9-11,24,28H,1-8,12H2.
What are the key properties of 1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile?
1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile has a molecular weight of 470.60 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 177049491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).