2-[3-(2-azaspiro[3.3]heptane-2-carbonyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid

C22H23N5O3 — CID 135318489

IUPAC2-[3-(2-azaspiro[3.3]heptane-2-carbonyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid
SMILESCc1ncc(-c2cc(C)c3c(c2)c(C(=O)N2CC4(CCC4)C2)nn3CC(=O)O)cn1
InChIInChI=1S/C22H23N5O3/c1-13-6-15(16-8-23-14(2)24-9-16)7-17-19(25-27(20(13)17)10-18(28)29)21(30)26-11-22(12-26)4-3-5-22/h6-9H,3-5,10-12H2,1-2H3,(H,28,29)
InChIKeyMPTHNVAYPWZUHD-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.82
Rot. Bonds4

About 2-[3-(2-azaspiro[3.3]heptane-2-carbonyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid

2-[3-(2-azaspiro[3.3]heptane-2-carbonyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid (PubChem CID 135318489) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[3-(2-azaspiro[3.3]heptane-2-carbonyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-azaspiro[3.3]heptane-2-carbonyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid
PubChem CID135318489
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name2-[3-(2-azaspiro[3.3]heptane-2-carbonyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid
SMILESCc1ncc(-c2cc(C)c3c(c2)c(C(=O)N2CC4(CCC4)C2)nn3CC(=O)O)cn1
InChIInChI=1S/C22H23N5O3/c1-13-6-15(16-8-23-14(2)24-9-16)7-17-19(25-27(20(13)17)10-18(28)29)21(30)26-11-22(12-26)4-3-5-22/h6-9H,3-5,10-12H2,1-2H3,(H,28,29)
InChIKeyMPTHNVAYPWZUHD-UHFFFAOYSA-N
XLogP2.82
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-azaspiro[3.3]heptane-2-carbonyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(2-azaspiro[3.3]heptane-2-carbonyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid (CID 135318489) is 2-[3-(2-azaspiro[3.3]heptane-2-carbonyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-azaspiro[3.3]heptane-2-carbonyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(2-azaspiro[3.3]heptane-2-carbonyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid is Cc1ncc(-c2cc(C)c3c(c2)c(C(=O)N2CC4(CCC4)C2)nn3CC(=O)O)cn1.
What is the InChIKey of 2-[3-(2-azaspiro[3.3]heptane-2-carbonyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid?
The InChIKey is MPTHNVAYPWZUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-13-6-15(16-8-23-14(2)24-9-16)7-17-19(25-27(20(13)17)10-18(28)29)21(30)26-11-22(12-26)4-3-5-22/h6-9H,3-5,10-12H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-(2-azaspiro[3.3]heptane-2-carbonyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid?
2-[3-(2-azaspiro[3.3]heptane-2-carbonyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid has a molecular weight of 405.46 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-azaspiro[3.3]heptane-2-carbonyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid is sourced from PubChem (CID 135318489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).