methyl 2-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate

C20H19F3N6O4 — CID 121352204

IUPACmethyl 2-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CC[C@H]2C3)c1
InChIInChI=1S/C20H19F3N6O4/c1-33-18(31)11-4-6-24-15(8-11)27-19(32)29-12-5-7-28(9-12)14-3-2-13(26-16(14)29)17(30)25-10-20(21,22)23/h2-4,6,8,12H,5,7,9-10H2,1H3,(H,25,30)(H,24,27,32)/t12-/m0/s1
InChIKeyIMFQXYHJKOGMOJ-LBPRGKRZSA-N
MW464.40 g/mol
LogP2.19
Rot. Bonds4

About methyl 2-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate

methyl 2-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate (PubChem CID 121352204) has the molecular formula C20H19F3N6O4 and a molecular weight of 464.40 g/mol. Its IUPAC name is methyl 2-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate
PubChem CID121352204
Molecular FormulaC20H19F3N6O4
Molecular Weight464.40 g/mol
Exact Mass464.14
IUPAC Namemethyl 2-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CC[C@H]2C3)c1
InChIInChI=1S/C20H19F3N6O4/c1-33-18(31)11-4-6-24-15(8-11)27-19(32)29-12-5-7-28(9-12)14-3-2-13(26-16(14)29)17(30)25-10-20(21,22)23/h2-4,6,8,12H,5,7,9-10H2,1H3,(H,25,30)(H,24,27,32)/t12-/m0/s1
InChIKeyIMFQXYHJKOGMOJ-LBPRGKRZSA-N
XLogP2.19
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate (CID 121352204) is methyl 2-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate is COC(=O)c1ccnc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CC[C@H]2C3)c1.
What is the InChIKey of methyl 2-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate?
The InChIKey is IMFQXYHJKOGMOJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19F3N6O4/c1-33-18(31)11-4-6-24-15(8-11)27-19(32)29-12-5-7-28(9-12)14-3-2-13(26-16(14)29)17(30)25-10-20(21,22)23/h2-4,6,8,12H,5,7,9-10H2,1H3,(H,25,30)(H,24,27,32)/t12-/m0/s1.
What are the key properties of methyl 2-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate?
methyl 2-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate has a molecular weight of 464.40 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate is sourced from PubChem (CID 121352204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).