6-[3-[(1R)-1-aminoethyl]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

C34H28F6N8O5 — CID 175807861

IUPAC6-[3-[(1R)-1-aminoethyl]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](N)c1nccnc1-c1ccc(C(=O)O)cn1
InChIInChI=1S/C22H16F6N4O3.C12H12N4O2/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;1-7(13)10-11(15-5-4-14-10)9-3-2-8(6-16-9)12(17)18/h3-11H,1-2H3,(H,32,33);2-7H,13H2,1H3,(H,17,18)/t11-;7-/m11/s1
InChIKeyVSBKAAXVFPAJNY-ODIXNEOGSA-N
MW742.64 g/mol
LogP6.11
Rot. Bonds8

About 6-[3-[(1R)-1-aminoethyl]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-aminoethyl]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 175807861) has the molecular formula C34H28F6N8O5 and a molecular weight of 742.64 g/mol. Its IUPAC name is 6-[3-[(1R)-1-aminoethyl]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-aminoethyl]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 CID175807861
Molecular FormulaC34H28F6N8O5
Molecular Weight742.64 g/mol
Exact Mass742.21
IUPAC Name6-[3-[(1R)-1-aminoethyl]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](N)c1nccnc1-c1ccc(C(=O)O)cn1
InChIInChI=1S/C22H16F6N4O3.C12H12N4O2/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;1-7(13)10-11(15-5-4-14-10)9-3-2-8(6-16-9)12(17)18/h3-11H,1-2H3,(H,32,33);2-7H,13H2,1H3,(H,17,18)/t11-;7-/m11/s1
InChIKeyVSBKAAXVFPAJNY-ODIXNEOGSA-N
XLogP6.11
TPSA196.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.64
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-[3-[(1R)-1-aminoethyl]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-aminoethyl]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-aminoethyl]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 175807861) is 6-[3-[(1R)-1-aminoethyl]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-aminoethyl]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-aminoethyl]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](N)c1nccnc1-c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[3-[(1R)-1-aminoethyl]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 VSBKAAXVFPAJNY-ODIXNEOGSA-N. The full InChI is InChI=1S/C22H16F6N4O3.C12H12N4O2/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;1-7(13)10-11(15-5-4-14-10)9-3-2-8(6-16-9)12(17)18/h3-11H,1-2H3,(H,32,33);2-7H,13H2,1H3,(H,17,18)/t11-;7-/m11/s1.
What are the key properties of 6-[3-[(1R)-1-aminoethyl]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-aminoethyl]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 742.64 g/mol, XLogP of 6.11, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(1R)-1-aminoethyl]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 175807861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).