6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate

C43H30F12N8O6 — CID 175807968

IUPAC6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2nccnc2[C@@H](C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1.C[C@@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nccnc1-c1ccc(C(=O)O)cn1
InChIInChI=1S/C22H16F6N4O3.C21H14F6N4O3/c1-11(17-18(30-6-5-29-17)16-4-3-12(10-31-16)20(34)35-2)32-19(33)13-7-14(21(23,24)25)9-15(8-13)22(26,27)28;1-10(16-17(29-5-4-28-16)15-3-2-11(9-30-15)19(33)34)31-18(32)12-6-13(20(22,23)24)8-14(7-12)21(25,26)27/h3-11H,1-2H3,(H,32,33);2-10H,1H3,(H,31,32)(H,33,34)/t11-;10-/m11/s1
InChIKeyIWHNOQGRXMQMDT-OYVFXSTNSA-N
MW982.74 g/mol
LogP9.62
Rot. Bonds10

About 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate

6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate (PubChem CID 175807968) has the molecular formula C43H30F12N8O6 and a molecular weight of 982.74 g/mol. Its IUPAC name is 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate
PubChem CID175807968
Molecular FormulaC43H30F12N8O6
Molecular Weight982.74 g/mol
Exact Mass982.21
IUPAC Name6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2nccnc2[C@@H](C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1.C[C@@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nccnc1-c1ccc(C(=O)O)cn1
InChIInChI=1S/C22H16F6N4O3.C21H14F6N4O3/c1-11(17-18(30-6-5-29-17)16-4-3-12(10-31-16)20(34)35-2)32-19(33)13-7-14(21(23,24)25)9-15(8-13)22(26,27)28;1-10(16-17(29-5-4-28-16)15-3-2-11(9-30-15)19(33)34)31-18(32)12-6-13(20(22,23)24)8-14(7-12)21(25,26)27/h3-11H,1-2H3,(H,32,33);2-10H,1H3,(H,31,32)(H,33,34)/t11-;10-/m11/s1
InChIKeyIWHNOQGRXMQMDT-OYVFXSTNSA-N
XLogP9.62
TPSA199.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.74
LogP ≤ 59.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate?
The IUPAC name of 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate (CID 175807968) is 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate?
The canonical SMILES for 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate is COC(=O)c1ccc(-c2nccnc2[C@@H](C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1.C[C@@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nccnc1-c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate?
The InChIKey is IWHNOQGRXMQMDT-OYVFXSTNSA-N. The full InChI is InChI=1S/C22H16F6N4O3.C21H14F6N4O3/c1-11(17-18(30-6-5-29-17)16-4-3-12(10-31-16)20(34)35-2)32-19(33)13-7-14(21(23,24)25)9-15(8-13)22(26,27)28;1-10(16-17(29-5-4-28-16)15-3-2-11(9-30-15)19(33)34)31-18(32)12-6-13(20(22,23)24)8-14(7-12)21(25,26)27/h3-11H,1-2H3,(H,32,33);2-10H,1H3,(H,31,32)(H,33,34)/t11-;10-/m11/s1.
What are the key properties of 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate?
6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate has a molecular weight of 982.74 g/mol, XLogP of 9.62, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 175807968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).