5-chloro-13-[1-(2,2-difluoroethyl)pyrazol-3-yl]-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene

C20H12ClF4N7 — CID 171630441

IUPAC5-chloro-13-[1-(2,2-difluoroethyl)pyrazol-3-yl]-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene
SMILESFc1cccc(F)c1C1=Nc2c(n[nH]c2Cl)-c2cc(-c3ccn(CC(F)F)n3)ncc2N1
InChIInChI=1S/C20H12ClF4N7/c21-19-18-17(29-30-19)9-6-13(12-4-5-32(31-12)8-15(24)25)26-7-14(9)27-20(28-18)16-10(22)2-1-3-11(16)23/h1-7,15H,8H2,(H,27,28)(H,29,30)
InChIKeyGMPAKLODUIULJI-UHFFFAOYSA-N
MW461.81 g/mol
LogP5.04
Rot. Bonds4

About 5-chloro-13-[1-(2,2-difluoroethyl)pyrazol-3-yl]-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene

5-chloro-13-[1-(2,2-difluoroethyl)pyrazol-3-yl]-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene (PubChem CID 171630441) has the molecular formula C20H12ClF4N7 and a molecular weight of 461.81 g/mol. Its IUPAC name is 5-chloro-13-[1-(2,2-difluoroethyl)pyrazol-3-yl]-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene.

Molecular Properties

Compound Name5-chloro-13-[1-(2,2-difluoroethyl)pyrazol-3-yl]-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene
PubChem CID171630441
Molecular FormulaC20H12ClF4N7
Molecular Weight461.81 g/mol
Exact Mass461.08
IUPAC Name5-chloro-13-[1-(2,2-difluoroethyl)pyrazol-3-yl]-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene
SMILESFc1cccc(F)c1C1=Nc2c(n[nH]c2Cl)-c2cc(-c3ccn(CC(F)F)n3)ncc2N1
InChIInChI=1S/C20H12ClF4N7/c21-19-18-17(29-30-19)9-6-13(12-4-5-32(31-12)8-15(24)25)26-7-14(9)27-20(28-18)16-10(22)2-1-3-11(16)23/h1-7,15H,8H2,(H,27,28)(H,29,30)
InChIKeyGMPAKLODUIULJI-UHFFFAOYSA-N
XLogP5.04
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.81
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-13-[1-(2,2-difluoroethyl)pyrazol-3-yl]-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene with MolForge

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Related Compounds

8-(2,6-difluorophenyl)-13-[4-(2-fluoroethyl)piperazin-1-yl]-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene
CID 171630428
8-[8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-13-yl]-2-oxa-5,8-diazaspiro[3.5]nonane
CID 171630425
3-chloro-5-(2,6-difluorophenyl)-9-ethyl-7-fluoro-2,4-dihydropyrazolo[4,3-d][1,3]benzodiazepine
CID 170943025
[2-[13-(4-ethynylpiperidin-1-yl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-8-yl]-3-fluorophenyl]phosphane
CID 175614766
13-bromo-5-(difluoromethyl)-8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaene
CID 171630049
4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine
CID 171630234
4-[3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepin-9-yl]morpholine
CID 171069270
3-chloro-5-(2,6-difluorophenyl)-9-(1-methylpyrazol-4-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine
CID 171069197
4-[5-(2,6-difluorophenyl)-7-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine
CID 171630090
3-chloro-5-(2,6-difluorophenyl)-9-(3-fluoroazetidin-1-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine
CID 171069202
5-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-(3-fluoropyrrolidin-1-yl)-1H-pyrazolo[5,4-b]pyridine
CID 146612971
5-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridine
CID 166876564

Frequently Asked Questions

What is the IUPAC name of 5-chloro-13-[1-(2,2-difluoroethyl)pyrazol-3-yl]-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene?
The IUPAC name of 5-chloro-13-[1-(2,2-difluoroethyl)pyrazol-3-yl]-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene (CID 171630441) is 5-chloro-13-[1-(2,2-difluoroethyl)pyrazol-3-yl]-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene.
What is the SMILES notation for 5-chloro-13-[1-(2,2-difluoroethyl)pyrazol-3-yl]-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene?
The canonical SMILES for 5-chloro-13-[1-(2,2-difluoroethyl)pyrazol-3-yl]-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene is Fc1cccc(F)c1C1=Nc2c(n[nH]c2Cl)-c2cc(-c3ccn(CC(F)F)n3)ncc2N1.
What is the InChIKey of 5-chloro-13-[1-(2,2-difluoroethyl)pyrazol-3-yl]-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene?
The InChIKey is GMPAKLODUIULJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4N7/c21-19-18-17(29-30-19)9-6-13(12-4-5-32(31-12)8-15(24)25)26-7-14(9)27-20(28-18)16-10(22)2-1-3-11(16)23/h1-7,15H,8H2,(H,27,28)(H,29,30).
What are the key properties of 5-chloro-13-[1-(2,2-difluoroethyl)pyrazol-3-yl]-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene?
5-chloro-13-[1-(2,2-difluoroethyl)pyrazol-3-yl]-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene has a molecular weight of 461.81 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-13-[1-(2,2-difluoroethyl)pyrazol-3-yl]-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene is sourced from PubChem (CID 171630441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).