(2-aminoacetyl)oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate

C34H33F4N7O5 — CID 139533124

IUPAC(2-aminoacetyl)oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCOC(=O)CN)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C34H33F4N7O5/c1-4-19-7-6-8-20(5-2)28(19)45-29(24-17-43(11-10-26(24)42-45)32-40-15-21(16-41-32)34(36,37)38)23-13-25(35)31(48-3)30-22(23)9-12-44(30)33(47)50-18-49-27(46)14-39/h6-9,12-13,15-16H,4-5,10-11,14,17-18,39H2,1-3H3
InChIKeyXYUQWJMAUAYOCZ-UHFFFAOYSA-N
MW695.67 g/mol
LogP5.58
Rot. Bonds9

About (2-aminoacetyl)oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate

(2-aminoacetyl)oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate (PubChem CID 139533124) has the molecular formula C34H33F4N7O5 and a molecular weight of 695.67 g/mol. Its IUPAC name is (2-aminoacetyl)oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate.

Molecular Properties

Compound Name(2-aminoacetyl)oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate
PubChem CID139533124
Molecular FormulaC34H33F4N7O5
Molecular Weight695.67 g/mol
Exact Mass695.25
IUPAC Name(2-aminoacetyl)oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCOC(=O)CN)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C34H33F4N7O5/c1-4-19-7-6-8-20(5-2)28(19)45-29(24-17-43(11-10-26(24)42-45)32-40-15-21(16-41-32)34(36,37)38)23-13-25(35)31(48-3)30-22(23)9-12-44(30)33(47)50-18-49-27(46)14-39/h6-9,12-13,15-16H,4-5,10-11,14,17-18,39H2,1-3H3
InChIKeyXYUQWJMAUAYOCZ-UHFFFAOYSA-N
XLogP5.58
TPSA139.62 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.67
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2-aminoacetyl)oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-aminoacetyl)oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate?
The IUPAC name of (2-aminoacetyl)oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate (CID 139533124) is (2-aminoacetyl)oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate.
What is the SMILES notation for (2-aminoacetyl)oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate?
The canonical SMILES for (2-aminoacetyl)oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCOC(=O)CN)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of (2-aminoacetyl)oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate?
The InChIKey is XYUQWJMAUAYOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F4N7O5/c1-4-19-7-6-8-20(5-2)28(19)45-29(24-17-43(11-10-26(24)42-45)32-40-15-21(16-41-32)34(36,37)38)23-13-25(35)31(48-3)30-22(23)9-12-44(30)33(47)50-18-49-27(46)14-39/h6-9,12-13,15-16H,4-5,10-11,14,17-18,39H2,1-3H3.
What are the key properties of (2-aminoacetyl)oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate?
(2-aminoacetyl)oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate has a molecular weight of 695.67 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminoacetyl)oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate is sourced from PubChem (CID 139533124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).