[3,9-difluoro-8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

C24H23F5N6O — CID 129102401

IUPAC[3,9-difluoro-8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
SMILESCn1nccc1-c1cc2c(cc1F)Nc1ncc(F)cc1CN2C(=O)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C24H23F5N6O/c1-33-20(2-5-31-33)17-9-21-19(10-18(17)26)32-22-15(8-16(25)11-30-22)12-35(21)23(36)14-3-6-34(7-4-14)13-24(27,28)29/h2,5,8-11,14H,3-4,6-7,12-13H2,1H3,(H,30,32)
InChIKeyRAZJGPHPTSDPME-UHFFFAOYSA-N
MW506.48 g/mol
LogP4.62
Rot. Bonds3

About [3,9-difluoro-8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

[3,9-difluoro-8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (PubChem CID 129102401) has the molecular formula C24H23F5N6O and a molecular weight of 506.48 g/mol. Its IUPAC name is [3,9-difluoro-8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[3,9-difluoro-8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
PubChem CID129102401
Molecular FormulaC24H23F5N6O
Molecular Weight506.48 g/mol
Exact Mass506.19
IUPAC Name[3,9-difluoro-8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
SMILESCn1nccc1-c1cc2c(cc1F)Nc1ncc(F)cc1CN2C(=O)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C24H23F5N6O/c1-33-20(2-5-31-33)17-9-21-19(10-18(17)26)32-22-15(8-16(25)11-30-22)12-35(21)23(36)14-3-6-34(7-4-14)13-24(27,28)29/h2,5,8-11,14H,3-4,6-7,12-13H2,1H3,(H,30,32)
InChIKeyRAZJGPHPTSDPME-UHFFFAOYSA-N
XLogP4.62
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.48
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3,9-difluoro-8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The IUPAC name of [3,9-difluoro-8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (CID 129102401) is [3,9-difluoro-8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [3,9-difluoro-8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The canonical SMILES for [3,9-difluoro-8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone is Cn1nccc1-c1cc2c(cc1F)Nc1ncc(F)cc1CN2C(=O)C1CCN(CC(F)(F)F)CC1.
What is the InChIKey of [3,9-difluoro-8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The InChIKey is RAZJGPHPTSDPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5N6O/c1-33-20(2-5-31-33)17-9-21-19(10-18(17)26)32-22-15(8-16(25)11-30-22)12-35(21)23(36)14-3-6-34(7-4-14)13-24(27,28)29/h2,5,8-11,14H,3-4,6-7,12-13H2,1H3,(H,30,32).
What are the key properties of [3,9-difluoro-8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
[3,9-difluoro-8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone has a molecular weight of 506.48 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,9-difluoro-8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 129102401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).