cyclopropyl-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-(difluoromethyl)-5-[[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazin-1-yl]methanone;molecular hydrogen

C23H24F4N6O — CID 158242338

IUPACcyclopropyl-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-(difluoromethyl)-5-[[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazin-1-yl]methanone;molecular hydrogen
SMILES[2H]C1([2H])N(C(=O)C2CC2)C([2H])([2H])C([2H])([2H])N(c2cc(Nc3ncn(-c4ccc(F)c(F)c4)n3)cc(C(F)F)c2)C1([2H])[2H].[H][H]
InChIInChI=1S/C23H22F4N6O.H2/c24-19-4-3-17(12-20(19)25)33-13-28-23(30-33)29-16-9-15(21(26)27)10-18(11-16)31-5-7-32(8-6-31)22(34)14-1-2-14;/h3-4,9-14,21H,1-2,5-8H2,(H,29,30);1H/i5D2,6D2,7D2,8D2;
InChIKeyGFRSQBNBWBXDNQ-CADLHFACSA-N
MW484.53 g/mol
LogP4.53
Rot. Bonds6

About cyclopropyl-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-(difluoromethyl)-5-[[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazin-1-yl]methanone;molecular hydrogen

cyclopropyl-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-(difluoromethyl)-5-[[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazin-1-yl]methanone;molecular hydrogen (PubChem CID 158242338) has the molecular formula C23H24F4N6O and a molecular weight of 484.53 g/mol. Its IUPAC name is cyclopropyl-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-(difluoromethyl)-5-[[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazin-1-yl]methanone;molecular hydrogen.

Molecular Properties

Compound Namecyclopropyl-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-(difluoromethyl)-5-[[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazin-1-yl]methanone;molecular hydrogen
PubChem CID158242338
Molecular FormulaC23H24F4N6O
Molecular Weight484.53 g/mol
Exact Mass484.24
IUPAC Namecyclopropyl-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-(difluoromethyl)-5-[[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazin-1-yl]methanone;molecular hydrogen
SMILES[2H]C1([2H])N(C(=O)C2CC2)C([2H])([2H])C([2H])([2H])N(c2cc(Nc3ncn(-c4ccc(F)c(F)c4)n3)cc(C(F)F)c2)C1([2H])[2H].[H][H]
InChIInChI=1S/C23H22F4N6O.H2/c24-19-4-3-17(12-20(19)25)33-13-28-23(30-33)29-16-9-15(21(26)27)10-18(11-16)31-5-7-32(8-6-31)22(34)14-1-2-14;/h3-4,9-14,21H,1-2,5-8H2,(H,29,30);1H/i5D2,6D2,7D2,8D2;
InChIKeyGFRSQBNBWBXDNQ-CADLHFACSA-N
XLogP4.53
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cyclopropyl-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-(difluoromethyl)-5-[[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazin-1-yl]methanone;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-(difluoromethyl)-5-[[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazin-1-yl]methanone;molecular hydrogen?
The IUPAC name of cyclopropyl-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-(difluoromethyl)-5-[[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazin-1-yl]methanone;molecular hydrogen (CID 158242338) is cyclopropyl-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-(difluoromethyl)-5-[[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazin-1-yl]methanone;molecular hydrogen.
What is the SMILES notation for cyclopropyl-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-(difluoromethyl)-5-[[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazin-1-yl]methanone;molecular hydrogen?
The canonical SMILES for cyclopropyl-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-(difluoromethyl)-5-[[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazin-1-yl]methanone;molecular hydrogen is [2H]C1([2H])N(C(=O)C2CC2)C([2H])([2H])C([2H])([2H])N(c2cc(Nc3ncn(-c4ccc(F)c(F)c4)n3)cc(C(F)F)c2)C1([2H])[2H].[H][H].
What is the InChIKey of cyclopropyl-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-(difluoromethyl)-5-[[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazin-1-yl]methanone;molecular hydrogen?
The InChIKey is GFRSQBNBWBXDNQ-CADLHFACSA-N. The full InChI is InChI=1S/C23H22F4N6O.H2/c24-19-4-3-17(12-20(19)25)33-13-28-23(30-33)29-16-9-15(21(26)27)10-18(11-16)31-5-7-32(8-6-31)22(34)14-1-2-14;/h3-4,9-14,21H,1-2,5-8H2,(H,29,30);1H/i5D2,6D2,7D2,8D2;.
What are the key properties of cyclopropyl-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-(difluoromethyl)-5-[[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazin-1-yl]methanone;molecular hydrogen?
cyclopropyl-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-(difluoromethyl)-5-[[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazin-1-yl]methanone;molecular hydrogen has a molecular weight of 484.53 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-(difluoromethyl)-5-[[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazin-1-yl]methanone;molecular hydrogen is sourced from PubChem (CID 158242338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).