10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one

C27H28FN9O3 — CID 164749708

IUPAC10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
SMILESCn1nc(-c2ccnc(-n3ccn4c5c(cc4c3=O)CC(C)(C)C5)c2CO)cc(Nc2cn(CCF)nn2)c1=O
InChIInChI=1S/C27H28FN9O3/c1-27(2)12-16-10-21-26(40)37(9-8-36(21)22(16)13-27)24-18(15-38)17(4-6-29-24)19-11-20(25(39)34(3)32-19)30-23-14-35(7-5-28)33-31-23/h4,6,8-11,14,30,38H,5,7,12-13,15H2,1-3H3
InChIKeyJULLCNHMHNRKJZ-UHFFFAOYSA-N
MW545.58 g/mol
LogP2.17
Rot. Bonds7

About 10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one

10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (PubChem CID 164749708) has the molecular formula C27H28FN9O3 and a molecular weight of 545.58 g/mol. Its IUPAC name is 10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one.

Molecular Properties

Compound Name10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
PubChem CID164749708
Molecular FormulaC27H28FN9O3
Molecular Weight545.58 g/mol
Exact Mass545.23
IUPAC Name10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
SMILESCn1nc(-c2ccnc(-n3ccn4c5c(cc4c3=O)CC(C)(C)C5)c2CO)cc(Nc2cn(CCF)nn2)c1=O
InChIInChI=1S/C27H28FN9O3/c1-27(2)12-16-10-21-26(40)37(9-8-36(21)22(16)13-27)24-18(15-38)17(4-6-29-24)19-11-20(25(39)34(3)32-19)30-23-14-35(7-5-28)33-31-23/h4,6,8-11,14,30,38H,5,7,12-13,15H2,1-3H3
InChIKeyJULLCNHMHNRKJZ-UHFFFAOYSA-N
XLogP2.17
TPSA137.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The IUPAC name of 10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (CID 164749708) is 10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one.
What is the SMILES notation for 10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The canonical SMILES for 10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is Cn1nc(-c2ccnc(-n3ccn4c5c(cc4c3=O)CC(C)(C)C5)c2CO)cc(Nc2cn(CCF)nn2)c1=O.
What is the InChIKey of 10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The InChIKey is JULLCNHMHNRKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN9O3/c1-27(2)12-16-10-21-26(40)37(9-8-36(21)22(16)13-27)24-18(15-38)17(4-6-29-24)19-11-20(25(39)34(3)32-19)30-23-14-35(7-5-28)33-31-23/h4,6,8-11,14,30,38H,5,7,12-13,15H2,1-3H3.
What are the key properties of 10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one has a molecular weight of 545.58 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is sourced from PubChem (CID 164749708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).