2-benzamidoacetic acid;methyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoate

C35H37ClF3N7O6 — CID 160564248

IUPAC2-benzamidoacetic acid;methyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoate
SMILESCOC(=O)[C@@H](N)CC1CC=C(c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)CC1.O=C(O)CNC(=O)c1ccccc1
InChIInChI=1S/C26H28ClF3N6O3.C9H9NO3/c1-14-9-10-36(35-14)21-12-17(27)7-8-18(21)23(26(28,29)30)39-22-13-20(33-25(32)34-22)16-5-3-15(4-6-16)11-19(31)24(37)38-2;11-8(12)6-10-9(13)7-4-2-1-3-5-7/h5,7-10,12-13,15,19,23H,3-4,6,11,31H2,1-2H3,(H2,32,33,34);1-5H,6H2,(H,10,13)(H,11,12)/t15?,19-,23+;/m0./s1
InChIKeyQZSGMYCYKLFDBT-KRECRPFFSA-N
MW744.17 g/mol
LogP5.46
Rot. Bonds11

About 2-benzamidoacetic acid;methyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoate

2-benzamidoacetic acid;methyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoate (PubChem CID 160564248) has the molecular formula C35H37ClF3N7O6 and a molecular weight of 744.17 g/mol. Its IUPAC name is 2-benzamidoacetic acid;methyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoate.

Molecular Properties

Compound Name2-benzamidoacetic acid;methyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoate
PubChem CID160564248
Molecular FormulaC35H37ClF3N7O6
Molecular Weight744.17 g/mol
Exact Mass743.24
IUPAC Name2-benzamidoacetic acid;methyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoate
SMILESCOC(=O)[C@@H](N)CC1CC=C(c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)CC1.O=C(O)CNC(=O)c1ccccc1
InChIInChI=1S/C26H28ClF3N6O3.C9H9NO3/c1-14-9-10-36(35-14)21-12-17(27)7-8-18(21)23(26(28,29)30)39-22-13-20(33-25(32)34-22)16-5-3-15(4-6-16)11-19(31)24(37)38-2;11-8(12)6-10-9(13)7-4-2-1-3-5-7/h5,7-10,12-13,15,19,23H,3-4,6,11,31H2,1-2H3,(H2,32,33,34);1-5H,6H2,(H,10,13)(H,11,12)/t15?,19-,23+;/m0./s1
InChIKeyQZSGMYCYKLFDBT-KRECRPFFSA-N
XLogP5.46
TPSA197.57 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.17
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-benzamidoacetic acid;methyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzamidoacetic acid;methyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoate?
The IUPAC name of 2-benzamidoacetic acid;methyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoate (CID 160564248) is 2-benzamidoacetic acid;methyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoate.
What is the SMILES notation for 2-benzamidoacetic acid;methyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoate?
The canonical SMILES for 2-benzamidoacetic acid;methyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoate is COC(=O)[C@@H](N)CC1CC=C(c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)CC1.O=C(O)CNC(=O)c1ccccc1.
What is the InChIKey of 2-benzamidoacetic acid;methyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoate?
The InChIKey is QZSGMYCYKLFDBT-KRECRPFFSA-N. The full InChI is InChI=1S/C26H28ClF3N6O3.C9H9NO3/c1-14-9-10-36(35-14)21-12-17(27)7-8-18(21)23(26(28,29)30)39-22-13-20(33-25(32)34-22)16-5-3-15(4-6-16)11-19(31)24(37)38-2;11-8(12)6-10-9(13)7-4-2-1-3-5-7/h5,7-10,12-13,15,19,23H,3-4,6,11,31H2,1-2H3,(H2,32,33,34);1-5H,6H2,(H,10,13)(H,11,12)/t15?,19-,23+;/m0./s1.
What are the key properties of 2-benzamidoacetic acid;methyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoate?
2-benzamidoacetic acid;methyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoate has a molecular weight of 744.17 g/mol, XLogP of 5.46, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamidoacetic acid;methyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoate is sourced from PubChem (CID 160564248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).