methyl 2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-5,5,5-trifluoropentanoate

C22H24F3N5O5 — CID 71009419

IUPACmethyl 2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-5,5,5-trifluoropentanoate
SMILESCOC(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cccnc21
InChIInChI=1S/C22H24F3N5O5/c1-11(31)18-13-4-3-7-26-19(13)29(28-18)10-17(32)30-15-8-12(15)9-16(30)20(33)27-14(21(34)35-2)5-6-22(23,24)25/h3-4,7,12,14-16H,5-6,8-10H2,1-2H3,(H,27,33)/t12-,14?,15-,16+/m1/s1
InChIKeyIUKNGWRRTGLLOL-OHRKKDJYSA-N
MW495.46 g/mol
LogP1.62
Rot. Bonds8

About methyl 2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-5,5,5-trifluoropentanoate

methyl 2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-5,5,5-trifluoropentanoate (PubChem CID 71009419) has the molecular formula C22H24F3N5O5 and a molecular weight of 495.46 g/mol. Its IUPAC name is methyl 2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-5,5,5-trifluoropentanoate.

Molecular Properties

Compound Namemethyl 2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-5,5,5-trifluoropentanoate
PubChem CID71009419
Molecular FormulaC22H24F3N5O5
Molecular Weight495.46 g/mol
Exact Mass495.17
IUPAC Namemethyl 2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-5,5,5-trifluoropentanoate
SMILESCOC(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cccnc21
InChIInChI=1S/C22H24F3N5O5/c1-11(31)18-13-4-3-7-26-19(13)29(28-18)10-17(32)30-15-8-12(15)9-16(30)20(33)27-14(21(34)35-2)5-6-22(23,24)25/h3-4,7,12,14-16H,5-6,8-10H2,1-2H3,(H,27,33)/t12-,14?,15-,16+/m1/s1
InChIKeyIUKNGWRRTGLLOL-OHRKKDJYSA-N
XLogP1.62
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-5,5,5-trifluoropentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-5,5,5-trifluoropentanoate?
The IUPAC name of methyl 2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-5,5,5-trifluoropentanoate (CID 71009419) is methyl 2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-5,5,5-trifluoropentanoate.
What is the SMILES notation for methyl 2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-5,5,5-trifluoropentanoate?
The canonical SMILES for methyl 2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-5,5,5-trifluoropentanoate is COC(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cccnc21.
What is the InChIKey of methyl 2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-5,5,5-trifluoropentanoate?
The InChIKey is IUKNGWRRTGLLOL-OHRKKDJYSA-N. The full InChI is InChI=1S/C22H24F3N5O5/c1-11(31)18-13-4-3-7-26-19(13)29(28-18)10-17(32)30-15-8-12(15)9-16(30)20(33)27-14(21(34)35-2)5-6-22(23,24)25/h3-4,7,12,14-16H,5-6,8-10H2,1-2H3,(H,27,33)/t12-,14?,15-,16+/m1/s1.
What are the key properties of methyl 2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-5,5,5-trifluoropentanoate?
methyl 2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-5,5,5-trifluoropentanoate has a molecular weight of 495.46 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-5,5,5-trifluoropentanoate is sourced from PubChem (CID 71009419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).