(3R)-3-tert-butyl-6-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid

C29H30Cl2N6O3 — CID 176890273

About (3R)-3-tert-butyl-6-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid

(3R)-3-tert-butyl-6-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid (PubChem CID 176890273) has the molecular formula C29H30Cl2N6O3 and a molecular weight of 581.50 g/mol. Its IUPAC name is (3R)-3-tert-butyl-6-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-tert-butyl-6-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
• PubChem CID: 176890273
• Molecular Formula: C29H30Cl2N6O3
• Molecular Weight: 581.50 g/mol
• Exact Mass: 580.18
• IUPAC Name: (3R)-3-tert-butyl-6-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
• SMILES: CC(Oc1ccc2[nH]nc(-c3ccc(N4CC5(C4)CN(C(=O)O)[C@@H]5C(C)(C)C)nc3)c2c1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C29H30Cl2N6O3/c1-16(24-20(30)11-32-12-21(24)31)40-18-6-7-22-19(9-18)25(35-34-22)17-5-8-23(33-10-17)36-13-29(14-36)15-37(27(38)39)26(29)28(2,3)4/h5-12,16,26H,13-15H2,1-4H3,(H,34,35)(H,38,39)/t16?,26-/m1/s1
• InChIKey: NYCVBJYVFFSSEA-IIVOFZELSA-N
• XLogP: 6.68
• TPSA: 107.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.50
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-tert-butyl-6-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid?

The IUPAC name of (3R)-3-tert-butyl-6-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid (CID 176890273) is (3R)-3-tert-butyl-6-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid.

What is the SMILES notation for (3R)-3-tert-butyl-6-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid?

The canonical SMILES for (3R)-3-tert-butyl-6-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid is CC(Oc1ccc2[nH]nc(-c3ccc(N4CC5(C4)CN(C(=O)O)[C@@H]5C(C)(C)C)nc3)c2c1)c1c(Cl)cncc1Cl.

What is the InChIKey of (3R)-3-tert-butyl-6-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid?

The InChIKey is NYCVBJYVFFSSEA-IIVOFZELSA-N. The full InChI is InChI=1S/C29H30Cl2N6O3/c1-16(24-20(30)11-32-12-21(24)31)40-18-6-7-22-19(9-18)25(35-34-22)17-5-8-23(33-10-17)36-13-29(14-36)15-37(27(38)39)26(29)28(2,3)4/h5-12,16,26H,13-15H2,1-4H3,(H,34,35)(H,38,39)/t16?,26-/m1/s1.

What are the key properties of (3R)-3-tert-butyl-6-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid?

(3R)-3-tert-butyl-6-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 581.50 g/mol, XLogP of 6.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-tert-butyl-6-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 176890273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).