ethane;3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol

C46H52FN9O — CID 142321757

IUPACethane;3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol
SMILESCC.Cc1cccc(-c2nc3n(c2-c2ccnc(F)c2)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc(NC4CCC(O)CC4)c2)C2CCC3C2)n1
InChIInChI=1S/C25H29N5O.C19H17FN4.C2H6/c1-15-3-2-4-21(27-15)23-24(30-19-8-5-17(13-19)25(30)29-23)16-11-12-26-22(14-16)28-18-6-9-20(31)10-7-18;1-11-3-2-4-15(22-11)17-18(12-7-8-21-16(20)10-12)24-14-6-5-13(9-14)19(24)23-17;1-2/h2-4,11-12,14,17-20,31H,5-10,13H2,1H3,(H,26,28);2-4,7-8,10,13-14H,5-6,9H2,1H3;1-2H3
InChIKeyWCYIZKSLNCSHJA-UHFFFAOYSA-N
MW765.98 g/mol
LogP10.16
Rot. Bonds6

About ethane;3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol

ethane;3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 142321757) has the molecular formula C46H52FN9O and a molecular weight of 765.98 g/mol. Its IUPAC name is ethane;3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nameethane;3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol
PubChem CID142321757
Molecular FormulaC46H52FN9O
Molecular Weight765.98 g/mol
Exact Mass765.43
IUPAC Nameethane;3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol
SMILESCC.Cc1cccc(-c2nc3n(c2-c2ccnc(F)c2)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc(NC4CCC(O)CC4)c2)C2CCC3C2)n1
InChIInChI=1S/C25H29N5O.C19H17FN4.C2H6/c1-15-3-2-4-21(27-15)23-24(30-19-8-5-17(13-19)25(30)29-23)16-11-12-26-22(14-16)28-18-6-9-20(31)10-7-18;1-11-3-2-4-15(22-11)17-18(12-7-8-21-16(20)10-12)24-14-6-5-13(9-14)19(24)23-17;1-2/h2-4,11-12,14,17-20,31H,5-10,13H2,1H3,(H,26,28);2-4,7-8,10,13-14H,5-6,9H2,1H3;1-2H3
InChIKeyWCYIZKSLNCSHJA-UHFFFAOYSA-N
XLogP10.16
TPSA119.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.98
LogP ≤ 510.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethane;3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol?
The IUPAC name of ethane;3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol (CID 142321757) is ethane;3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol.
What is the SMILES notation for ethane;3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol?
The canonical SMILES for ethane;3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol is CC.Cc1cccc(-c2nc3n(c2-c2ccnc(F)c2)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc(NC4CCC(O)CC4)c2)C2CCC3C2)n1.
What is the InChIKey of ethane;3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol?
The InChIKey is WCYIZKSLNCSHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O.C19H17FN4.C2H6/c1-15-3-2-4-21(27-15)23-24(30-19-8-5-17(13-19)25(30)29-23)16-11-12-26-22(14-16)28-18-6-9-20(31)10-7-18;1-11-3-2-4-15(22-11)17-18(12-7-8-21-16(20)10-12)24-14-6-5-13(9-14)19(24)23-17;1-2/h2-4,11-12,14,17-20,31H,5-10,13H2,1H3,(H,26,28);2-4,7-8,10,13-14H,5-6,9H2,1H3;1-2H3.
What are the key properties of ethane;3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol?
ethane;3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 765.98 g/mol, XLogP of 10.16, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 142321757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).