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

C28H34N6O4 — CID 72699520

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCCC(C)(C)C)c2ccc(OCc3ncccn3)cc12
InChIInChI=1S/C28H34N6O4/c1-17(35)26-20-14-19(38-16-24-29-9-5-10-30-24)6-7-21(20)33(32-26)15-25(36)34-22-12-18(22)13-23(34)27(37)31-11-8-28(2,3)4/h5-7,9-10,14,18,22-23H,8,11-13,15-16H2,1-4H3,(H,31,37)/t18-,22-,23+/m1/s1
InChIKeyBIKRGYUAJVUJGP-YSZBQJHXSA-N
MW518.62 g/mol
LogP3.15
Rot. Bonds9

About (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(3,3-dimethylbutyl)-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-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72699520) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(3,3-dimethylbutyl)-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-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72699520
Molecular FormulaC28H34N6O4
Molecular Weight518.62 g/mol
Exact Mass518.26
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCCC(C)(C)C)c2ccc(OCc3ncccn3)cc12
InChIInChI=1S/C28H34N6O4/c1-17(35)26-20-14-19(38-16-24-29-9-5-10-30-24)6-7-21(20)33(32-26)15-25(36)34-22-12-18(22)13-23(34)27(37)31-11-8-28(2,3)4/h5-7,9-10,14,18,22-23H,8,11-13,15-16H2,1-4H3,(H,31,37)/t18-,22-,23+/m1/s1
InChIKeyBIKRGYUAJVUJGP-YSZBQJHXSA-N
XLogP3.15
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 53.15
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-dimethylbutyl)-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-dimethylbutyl)-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-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72699520) is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(3,3-dimethylbutyl)-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-dimethylbutyl)-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-dimethylbutyl)-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)NCCC(C)(C)C)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-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is BIKRGYUAJVUJGP-YSZBQJHXSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-17(35)26-20-14-19(38-16-24-29-9-5-10-30-24)6-7-21(20)33(32-26)15-25(36)34-22-12-18(22)13-23(34)27(37)31-11-8-28(2,3)4/h5-7,9-10,14,18,22-23H,8,11-13,15-16H2,1-4H3,(H,31,37)/t18-,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-dimethylbutyl)-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-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 3.15, 9 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-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72699520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).