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

C28H32N6O4 — CID 72721078

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(3,3-dimethylcyclobutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC2CC(C)(C)C2)c2ccc(OCc3ncccn3)cc12
InChIInChI=1S/C28H32N6O4/c1-16(35)26-20-11-19(38-15-24-29-7-4-8-30-24)5-6-21(20)33(32-26)14-25(36)34-22-9-17(22)10-23(34)27(37)31-18-12-28(2,3)13-18/h4-8,11,17-18,22-23H,9-10,12-15H2,1-3H3,(H,31,37)/t17-,22-,23+/m1/s1
InChIKeyGEGJXBVUZUOIQE-ZQMYSKGWSA-N
MW516.60 g/mol
LogP2.90
Rot. Bonds8

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(3,3-dimethylcyclobutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72721078) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(3,3-dimethylcyclobutyl)-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-(3,3-dimethylcyclobutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72721078
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(3,3-dimethylcyclobutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC2CC(C)(C)C2)c2ccc(OCc3ncccn3)cc12
InChIInChI=1S/C28H32N6O4/c1-16(35)26-20-11-19(38-15-24-29-7-4-8-30-24)5-6-21(20)33(32-26)14-25(36)34-22-9-17(22)10-23(34)27(37)31-18-12-28(2,3)13-18/h4-8,11,17-18,22-23H,9-10,12-15H2,1-3H3,(H,31,37)/t17-,22-,23+/m1/s1
InChIKeyGEGJXBVUZUOIQE-ZQMYSKGWSA-N
XLogP2.90
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(3,3-dimethylcyclobutyl)-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-(3,3-dimethylcyclobutyl)-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-(3,3-dimethylcyclobutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72721078) is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(3,3-dimethylcyclobutyl)-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-(3,3-dimethylcyclobutyl)-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-(3,3-dimethylcyclobutyl)-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)NC2CC(C)(C)C2)c2ccc(OCc3ncccn3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(3,3-dimethylcyclobutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is GEGJXBVUZUOIQE-ZQMYSKGWSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-16(35)26-20-11-19(38-15-24-29-7-4-8-30-24)5-6-21(20)33(32-26)14-25(36)34-22-9-17(22)10-23(34)27(37)31-18-12-28(2,3)13-18/h4-8,11,17-18,22-23H,9-10,12-15H2,1-3H3,(H,31,37)/t17-,22-,23+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(3,3-dimethylcyclobutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(3,3-dimethylcyclobutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-(3,3-dimethylcyclobutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72721078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).