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

C26H27F3N6O5 — CID 72703458

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCCCOC(F)(F)F)c2ccc(OCc3ncccn3)cc12
InChIInChI=1S/C26H27F3N6O5/c1-15(36)24-18-12-17(39-14-22-30-6-2-7-31-22)4-5-19(18)34(33-24)13-23(37)35-20-10-16(20)11-21(35)25(38)32-8-3-9-40-26(27,28)29/h2,4-7,12,16,20-21H,3,8-11,13-14H2,1H3,(H,32,38)/t16-,20-,21+/m1/s1
InChIKeyYQDYAUKDLBWOHF-HBGVWJBISA-N
MW560.53 g/mol
LogP2.64
Rot. Bonds11

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72703458) has the molecular formula C26H27F3N6O5 and a molecular weight of 560.53 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[3-(trifluoromethoxy)propyl]-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-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72703458
Molecular FormulaC26H27F3N6O5
Molecular Weight560.53 g/mol
Exact Mass560.20
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCCCOC(F)(F)F)c2ccc(OCc3ncccn3)cc12
InChIInChI=1S/C26H27F3N6O5/c1-15(36)24-18-12-17(39-14-22-30-6-2-7-31-22)4-5-19(18)34(33-24)13-23(37)35-20-10-16(20)11-21(35)25(38)32-8-3-9-40-26(27,28)29/h2,4-7,12,16,20-21H,3,8-11,13-14H2,1H3,(H,32,38)/t16-,20-,21+/m1/s1
InChIKeyYQDYAUKDLBWOHF-HBGVWJBISA-N
XLogP2.64
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.53
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[3-(trifluoromethoxy)propyl]-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-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[3-(trifluoromethoxy)propyl]-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-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72703458) is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[3-(trifluoromethoxy)propyl]-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-[3-(trifluoromethoxy)propyl]-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-[3-(trifluoromethoxy)propyl]-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)NCCCOC(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-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is YQDYAUKDLBWOHF-HBGVWJBISA-N. The full InChI is InChI=1S/C26H27F3N6O5/c1-15(36)24-18-12-17(39-14-22-30-6-2-7-31-22)4-5-19(18)34(33-24)13-23(37)35-20-10-16(20)11-21(35)25(38)32-8-3-9-40-26(27,28)29/h2,4-7,12,16,20-21H,3,8-11,13-14H2,1H3,(H,32,38)/t16-,20-,21+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 560.53 g/mol, XLogP of 2.64, 11 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-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72703458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).