8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C22H20ClF3N8 — CID 167389480

IUPAC8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESFc1cnc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(C2CC2(F)F)C4)C3)nc1
InChIInChI=1S/C22H20ClF3N8/c23-14-1-2-16-13(3-14)7-31(17-4-22(17,25)26)8-18-29-30-20(34(16)18)33-11-21(12-33)9-32(10-21)19-27-5-15(24)6-28-19/h1-3,5-6,17H,4,7-12H2
InChIKeyBIPLDTCSLBSPRR-UHFFFAOYSA-N
MW488.91 g/mol
LogP2.90
Rot. Bonds3

About 8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 167389480) has the molecular formula C22H20ClF3N8 and a molecular weight of 488.91 g/mol. Its IUPAC name is 8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID167389480
Molecular FormulaC22H20ClF3N8
Molecular Weight488.91 g/mol
Exact Mass488.15
IUPAC Name8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESFc1cnc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(C2CC2(F)F)C4)C3)nc1
InChIInChI=1S/C22H20ClF3N8/c23-14-1-2-16-13(3-14)7-31(17-4-22(17,25)26)8-18-29-30-20(34(16)18)33-11-21(12-33)9-32(10-21)19-27-5-15(24)6-28-19/h1-3,5-6,17H,4,7-12H2
InChIKeyBIPLDTCSLBSPRR-UHFFFAOYSA-N
XLogP2.90
TPSA66.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.91
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine with MolForge

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Related Compounds

8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoro-4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167390035
2-[2-[8-chloro-5-(2,2-difluorocyclopropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile
CID 167389571
8-chloro-5-(2,2-difluorocyclopropyl)-1-[2-(5-methylpyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486788
8-chloro-5-cyclopropyl-1-[6-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389363
3-[8-chloro-1-[6-(5-fluoro-4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide
CID 167389963
8-chloro-5-cyclopropyl-1-[6-(3-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389819
8-chloro-1-[6-(3,5-difluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389418
3-[2-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-6-yl]-5-methyl-1,2,4-oxadiazole
CID 167389542
8-chloro-5-cyclopropyl-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389663
3-[8-chloro-1-[6-(3-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol
CID 167389343
8-chloro-5-[(1-fluorocyclopropyl)methyl]-1-[6-(5-fluoro-4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389795
[6-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-cyclopropylmethanone
CID 154934897

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 167389480) is 8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Fc1cnc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(C2CC2(F)F)C4)C3)nc1.
What is the InChIKey of 8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is BIPLDTCSLBSPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N8/c23-14-1-2-16-13(3-14)7-31(17-4-22(17,25)26)8-18-29-30-20(34(16)18)33-11-21(12-33)9-32(10-21)19-27-5-15(24)6-28-19/h1-3,5-6,17H,4,7-12H2.
What are the key properties of 8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 488.91 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 167389480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).