(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(prop-2-enoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C37H40F3N9O5 — CID 166767150

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(prop-2-enoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCOCc1ccc(C(F)(F)F)nc1NC(=O)[C@@H]1C[C@@]2(CNC(=O)C(C)(C)C)C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ncc21
InChIInChI=1S/C37H40F3N9O5/c1-7-10-54-18-22-8-9-28(37(38,39)40)45-32(22)46-33(52)26-12-36(19-44-34(53)35(4,5)6)13-29(36)49(26)30(51)17-48-27-16-43-25(23-14-41-21(3)42-15-23)11-24(27)31(47-48)20(2)50/h7-9,11,14-16,26,29H,1,10,12-13,17-19H2,2-6H3,(H,44,53)(H,45,46,52)/t26-,29+,36-/m0/s1
InChIKeyDOPNTWXUKLOCOE-VVNWSIARSA-N
MW747.78 g/mol
LogP4.68
Rot. Bonds12

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(prop-2-enoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(prop-2-enoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166767150) has the molecular formula C37H40F3N9O5 and a molecular weight of 747.78 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(prop-2-enoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(prop-2-enoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166767150
Molecular FormulaC37H40F3N9O5
Molecular Weight747.78 g/mol
Exact Mass747.31
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(prop-2-enoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCOCc1ccc(C(F)(F)F)nc1NC(=O)[C@@H]1C[C@@]2(CNC(=O)C(C)(C)C)C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ncc21
InChIInChI=1S/C37H40F3N9O5/c1-7-10-54-18-22-8-9-28(37(38,39)40)45-32(22)46-33(52)26-12-36(19-44-34(53)35(4,5)6)13-29(36)49(26)30(51)17-48-27-16-43-25(23-14-41-21(3)42-15-23)11-24(27)31(47-48)20(2)50/h7-9,11,14-16,26,29H,1,10,12-13,17-19H2,2-6H3,(H,44,53)(H,45,46,52)/t26-,29+,36-/m0/s1
InChIKeyDOPNTWXUKLOCOE-VVNWSIARSA-N
XLogP4.68
TPSA174.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.78
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(prop-2-enoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(prop-2-enoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(prop-2-enoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166767150) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(prop-2-enoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(prop-2-enoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(prop-2-enoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is C=CCOCc1ccc(C(F)(F)F)nc1NC(=O)[C@@H]1C[C@@]2(CNC(=O)C(C)(C)C)C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ncc21.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(prop-2-enoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is DOPNTWXUKLOCOE-VVNWSIARSA-N. The full InChI is InChI=1S/C37H40F3N9O5/c1-7-10-54-18-22-8-9-28(37(38,39)40)45-32(22)46-33(52)26-12-36(19-44-34(53)35(4,5)6)13-29(36)49(26)30(51)17-48-27-16-43-25(23-14-41-21(3)42-15-23)11-24(27)31(47-48)20(2)50/h7-9,11,14-16,26,29H,1,10,12-13,17-19H2,2-6H3,(H,44,53)(H,45,46,52)/t26-,29+,36-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(prop-2-enoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(prop-2-enoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 747.78 g/mol, XLogP of 4.68, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(prop-2-enoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166767150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).