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

C22H21N5O5 — CID 71009260

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)O)c2ccc(OCc3ncccn3)cc12
InChIInChI=1S/C22H21N5O5/c1-12(28)21-15-9-14(32-11-19-23-5-2-6-24-19)3-4-16(15)26(25-21)10-20(29)27-17-7-13(17)8-18(27)22(30)31/h2-6,9,13,17-18H,7-8,10-11H2,1H3,(H,30,31)/t13-,17-,18+/m1/s1
InChIKeyAJPXIFYNBGIMFV-XWIAVFTESA-N
MW435.44 g/mol
LogP1.68
Rot. Bonds7

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 71009260) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID71009260
Molecular FormulaC22H21N5O5
Molecular Weight435.44 g/mol
Exact Mass435.15
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)O)c2ccc(OCc3ncccn3)cc12
InChIInChI=1S/C22H21N5O5/c1-12(28)21-15-9-14(32-11-19-23-5-2-6-24-19)3-4-16(15)26(25-21)10-20(29)27-17-7-13(17)8-18(27)22(30)31/h2-6,9,13,17-18H,7-8,10-11H2,1H3,(H,30,31)/t13-,17-,18+/m1/s1
InChIKeyAJPXIFYNBGIMFV-XWIAVFTESA-N
XLogP1.68
TPSA127.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 90019279
(1R,3S,5R)-2-[2-[3-acetyl-6-methyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 118207118
(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(2,2-dichloro-3-methylcyclopropyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 72709395
(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R)-3,3-dimethylcyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 72720977
(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R)-1-(2,2-dichlorocyclopropyl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 131704358
(3S)-1-[(1R,3S,5R)-2-[2-[3-acetyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-[(1R)-2,2-dichlorocyclopropyl]butan-1-one
CID 148976636
(1R,3S,5R)-2-[2-[3-acetyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 72710230
(1R,3S,5R)-2-[2-[3-acetyl-5-(1,3-thiazol-4-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 72709394
(3S)-1-[(1R,3S,5R)-2-[2-[3-acetyl-5-[(5-methyl-1H-pyrazol-3-yl)methoxy]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-[(1R)-2,2-dichlorocyclopropyl]butan-1-one
CID 148670559
(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[(1R,3S)-3-methoxycyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 72721573
(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(3-chloro-2-fluorophenyl)methanamine
CID 71009614

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 71009260) is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)O)c2ccc(OCc3ncccn3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is AJPXIFYNBGIMFV-XWIAVFTESA-N. The full InChI is InChI=1S/C22H21N5O5/c1-12(28)21-15-9-14(32-11-19-23-5-2-6-24-19)3-4-16(15)26(25-21)10-20(29)27-17-7-13(17)8-18(27)22(30)31/h2-6,9,13,17-18H,7-8,10-11H2,1H3,(H,30,31)/t13-,17-,18+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 435.44 g/mol, XLogP of 1.68, 7 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]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 71009260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).