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

C24H26N6O4 — CID 72703457

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-ethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(OCc3ncccn3)ccc21
InChIInChI=1S/C24H26N6O4/c1-3-25-24(33)20-10-15-9-19(15)30(20)22(32)12-29-18-6-5-16(11-17(18)23(28-29)14(2)31)34-13-21-26-7-4-8-27-21/h4-8,11,15,19-20H,3,9-10,12-13H2,1-2H3,(H,25,33)/t15-,19-,20+/m1/s1
InChIKeyQMBPJQYHNRNHOK-YSGRDPCXSA-N
MW462.51 g/mol
LogP1.73
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-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-ethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72703457) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-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-ethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72703457
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-ethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(OCc3ncccn3)ccc21
InChIInChI=1S/C24H26N6O4/c1-3-25-24(33)20-10-15-9-19(15)30(20)22(32)12-29-18-6-5-16(11-17(18)23(28-29)14(2)31)34-13-21-26-7-4-8-27-21/h4-8,11,15,19-20H,3,9-10,12-13H2,1-2H3,(H,25,33)/t15-,19-,20+/m1/s1
InChIKeyQMBPJQYHNRNHOK-YSGRDPCXSA-N
XLogP1.73
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 51.73
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-ethyl-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-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-ethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72703457) is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-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-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-ethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CCNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(OCc3ncccn3)ccc21.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-ethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is QMBPJQYHNRNHOK-YSGRDPCXSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-3-25-24(33)20-10-15-9-19(15)30(20)22(32)12-29-18-6-5-16(11-17(18)23(28-29)14(2)31)34-13-21-26-7-4-8-27-21/h4-8,11,15,19-20H,3,9-10,12-13H2,1-2H3,(H,25,33)/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-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-ethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 462.51 g/mol, XLogP of 1.73, 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-ethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72703457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).