(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C25H25F3N6O5 — CID 72703670

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCCOC(F)(F)F)c2ccc(OCc3ncccn3)cc12
InChIInChI=1S/C25H25F3N6O5/c1-14(35)23-17-11-16(38-13-21-29-5-2-6-30-21)3-4-18(17)33(32-23)12-22(36)34-19-9-15(19)10-20(34)24(37)31-7-8-39-25(26,27)28/h2-6,11,15,19-20H,7-10,12-13H2,1H3,(H,31,37)/t15-,19-,20+/m1/s1
InChIKeyHQVWRNSKIJRDEI-YSGRDPCXSA-N
MW546.51 g/mol
LogP2.25
Rot. Bonds10

About (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72703670) has the molecular formula C25H25F3N6O5 and a molecular weight of 546.51 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72703670
Molecular FormulaC25H25F3N6O5
Molecular Weight546.51 g/mol
Exact Mass546.18
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCCOC(F)(F)F)c2ccc(OCc3ncccn3)cc12
InChIInChI=1S/C25H25F3N6O5/c1-14(35)23-17-11-16(38-13-21-29-5-2-6-30-21)3-4-18(17)33(32-23)12-22(36)34-19-9-15(19)10-20(34)24(37)31-7-8-39-25(26,27)28/h2-6,11,15,19-20H,7-10,12-13H2,1H3,(H,31,37)/t15-,19-,20+/m1/s1
InChIKeyHQVWRNSKIJRDEI-YSGRDPCXSA-N
XLogP2.25
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.51
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72703670) is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCCOC(F)(F)F)c2ccc(OCc3ncccn3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is HQVWRNSKIJRDEI-YSGRDPCXSA-N. The full InChI is InChI=1S/C25H25F3N6O5/c1-14(35)23-17-11-16(38-13-21-29-5-2-6-30-21)3-4-18(17)33(32-23)12-22(36)34-19-9-15(19)10-20(34)24(37)31-7-8-39-25(26,27)28/h2-6,11,15,19-20H,7-10,12-13H2,1H3,(H,31,37)/t15-,19-,20+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 546.51 g/mol, XLogP of 2.25, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72703670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).