2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;methyl 2-benzamidoacetate

C35H37ClF3N7O6 — CID 175342520

IUPAC2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;methyl 2-benzamidoacetate
SMILESCOC(=O)CNC(=O)c1ccccc1.Cc1ccn(-c2cc(Cl)ccc2C(Oc2cc(C3=CCC(CC(N)C(=O)O)CC3)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C25H26ClF3N6O3.C10H11NO3/c1-13-8-9-35(34-13)20-11-16(26)6-7-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37;1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h4,6-9,11-12,14,18,22H,2-3,5,10,30H2,1H3,(H,36,37)(H2,31,32,33);2-6H,7H2,1H3,(H,11,13)
InChIKeyHZKLSSPBDGTLCO-UHFFFAOYSA-N
MW744.17 g/mol
LogP5.46
Rot. Bonds11

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

2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;methyl 2-benzamidoacetate (PubChem CID 175342520) has the molecular formula C35H37ClF3N7O6 and a molecular weight of 744.17 g/mol. Its IUPAC name is 2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;methyl 2-benzamidoacetate.

Molecular Properties

Compound Name2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;methyl 2-benzamidoacetate
PubChem CID175342520
Molecular FormulaC35H37ClF3N7O6
Molecular Weight744.17 g/mol
Exact Mass743.24
IUPAC Name2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;methyl 2-benzamidoacetate
SMILESCOC(=O)CNC(=O)c1ccccc1.Cc1ccn(-c2cc(Cl)ccc2C(Oc2cc(C3=CCC(CC(N)C(=O)O)CC3)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C25H26ClF3N6O3.C10H11NO3/c1-13-8-9-35(34-13)20-11-16(26)6-7-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37;1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h4,6-9,11-12,14,18,22H,2-3,5,10,30H2,1H3,(H,36,37)(H2,31,32,33);2-6H,7H2,1H3,(H,11,13)
InChIKeyHZKLSSPBDGTLCO-UHFFFAOYSA-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-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;methyl 2-benzamidoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;methyl 2-benzamidoacetate?
The IUPAC name of 2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;methyl 2-benzamidoacetate (CID 175342520) is 2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;methyl 2-benzamidoacetate.
What is the SMILES notation for 2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;methyl 2-benzamidoacetate?
The canonical SMILES for 2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;methyl 2-benzamidoacetate is COC(=O)CNC(=O)c1ccccc1.Cc1ccn(-c2cc(Cl)ccc2C(Oc2cc(C3=CCC(CC(N)C(=O)O)CC3)nc(N)n2)C(F)(F)F)n1.
What is the InChIKey of 2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;methyl 2-benzamidoacetate?
The InChIKey is HZKLSSPBDGTLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O3.C10H11NO3/c1-13-8-9-35(34-13)20-11-16(26)6-7-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37;1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h4,6-9,11-12,14,18,22H,2-3,5,10,30H2,1H3,(H,36,37)(H2,31,32,33);2-6H,7H2,1H3,(H,11,13).
What are the key properties of 2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;methyl 2-benzamidoacetate?
2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;methyl 2-benzamidoacetate 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-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;methyl 2-benzamidoacetate is sourced from PubChem (CID 175342520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).