Question 1

What is the IUPAC name of methyl 6-aminopyridine-3-carboxylate;methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

Accepted Answer

The IUPAC name of methyl 6-aminopyridine-3-carboxylate;methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one (CID 161292869) is methyl 6-aminopyridine-3-carboxylate;methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one.

Question 2

What is the SMILES notation for methyl 6-aminopyridine-3-carboxylate;methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

Accepted Answer

The canonical SMILES for methyl 6-aminopyridine-3-carboxylate;methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one is COC(=O)c1ccc(N)nc1.COC(=O)c1ccc(NC(=O)N2c3nc(C(=O)CCC(F)(F)F)ccc3N3CC[C@H]2C3)nc1.O=C(CCC(F)(F)F)c1ccc2c(n1)N[C@H]1CCN2C1.

Question 3

What is the InChIKey of methyl 6-aminopyridine-3-carboxylate;methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

Accepted Answer

The InChIKey is VGOYDPKFJKHJGC-IYCKEPERSA-N. The full InChI is InChI=1S/C21H20F3N5O4.C13H14F3N3O.C7H8N2O2/c1-33-19(31)12-2-5-17(25-10-12)27-20(32)29-13-7-9-28(11-13)15-4-3-14(26-18(15)29)16(30)6-8-21(22,23)24;14-13(15,16)5-3-11(20)9-1-2-10-12(18-9)17-8-4-6-19(10)7-8;1-11-7(10)5-2-3-6(8)9-4-5/h2-5,10,13H,6-9,11H2,1H3,(H,25,27,32);1-2,8H,3-7H2,(H,17,18);2-4H,1H3,(H2,8,9)/t13-;8-;/m00./s1.

Question 4

What are the key properties of methyl 6-aminopyridine-3-carboxylate;methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

Accepted Answer

methyl 6-aminopyridine-3-carboxylate;methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one has a molecular weight of 900.84 g/mol, XLogP of 6.48, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for methyl 6-aminopyridine-3-carboxylate;methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one is sourced from PubChem (CID 161292869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	methyl 6-aminopyridine-3-carboxylate;methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one
PubChem CID	161292869
Molecular Formula	C41H42F6N10O7
Molecular Weight	900.84 g/mol
Exact Mass	900.31
IUPAC Name	methyl 6-aminopyridine-3-carboxylate;methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one
SMILES	COC(=O)c1ccc(N)nc1.COC(=O)c1ccc(NC(=O)N2c3nc(C(=O)CCC(F)(F)F)ccc3N3CC[C@H]2C3)nc1.O=C(CCC(F)(F)F)c1ccc2c(n1)N[C@H]1CCN2C1
InChI	InChI=1S/C21H20F3N5O4.C13H14F3N3O.C7H8N2O2/c1-33-19(31)12-2-5-17(25-10-12)27-20(32)29-13-7-9-28(11-13)15-4-3-14(26-18(15)29)16(30)6-8-21(22,23)24;14-13(15,16)5-3-11(20)9-1-2-10-12(18-9)17-8-4-6-19(10)7-8;1-11-7(10)5-2-3-6(8)9-4-5/h2-5,10,13H,6-9,11H2,1H3,(H,25,27,32);1-2,8H,3-7H2,(H,17,18);2-4H,1H3,(H2,8,9)/t13-;8-;/m00./s1
InChIKey	VGOYDPKFJKHJGC-IYCKEPERSA-N
XLogP	6.48
TPSA	215.17 Å²
H-Bond Donors	3
H-Bond Acceptors	15
Rotatable Bonds	9
Heavy Atoms	64
Complexity	—

Rule	Value
MW ≤ 500	900.84
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

methyl 6-aminopyridine-3-carboxylate;methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one

About methyl 6-aminopyridine-3-carboxylate;methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one

Molecular Properties

Lipinski Rule of Five

Analyze methyl 6-aminopyridine-3-carboxylate;methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one with MolForge

Related Compounds

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