6-[4-[2-[(3-hydroxybicyclo[1.1.1]pentane-1-carbonyl)amino]ethoxy]phenoxy]-1-methylindazole-5-carboxamide

C23H24N4O5 — CID 177176687

IUPAC6-[4-[2-[(3-hydroxybicyclo[1.1.1]pentane-1-carbonyl)amino]ethoxy]phenoxy]-1-methylindazole-5-carboxamide
SMILESCn1ncc2cc(C(N)=O)c(Oc3ccc(OCCNC(=O)C45CC(O)(C4)C5)cc3)cc21
InChIInChI=1S/C23H24N4O5/c1-27-18-9-19(17(20(24)28)8-14(18)10-26-27)32-16-4-2-15(3-5-16)31-7-6-25-21(29)22-11-23(30,12-22)13-22/h2-5,8-10,30H,6-7,11-13H2,1H3,(H2,24,28)(H,25,29)
InChIKeyPSDAJLOYCIGJII-UHFFFAOYSA-N
MW436.47 g/mol
LogP1.87
Rot. Bonds8

About 6-[4-[2-[(3-hydroxybicyclo[1.1.1]pentane-1-carbonyl)amino]ethoxy]phenoxy]-1-methylindazole-5-carboxamide

6-[4-[2-[(3-hydroxybicyclo[1.1.1]pentane-1-carbonyl)amino]ethoxy]phenoxy]-1-methylindazole-5-carboxamide (PubChem CID 177176687) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is 6-[4-[2-[(3-hydroxybicyclo[1.1.1]pentane-1-carbonyl)amino]ethoxy]phenoxy]-1-methylindazole-5-carboxamide.

Molecular Properties

Compound Name6-[4-[2-[(3-hydroxybicyclo[1.1.1]pentane-1-carbonyl)amino]ethoxy]phenoxy]-1-methylindazole-5-carboxamide
PubChem CID177176687
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name6-[4-[2-[(3-hydroxybicyclo[1.1.1]pentane-1-carbonyl)amino]ethoxy]phenoxy]-1-methylindazole-5-carboxamide
SMILESCn1ncc2cc(C(N)=O)c(Oc3ccc(OCCNC(=O)C45CC(O)(C4)C5)cc3)cc21
InChIInChI=1S/C23H24N4O5/c1-27-18-9-19(17(20(24)28)8-14(18)10-26-27)32-16-4-2-15(3-5-16)31-7-6-25-21(29)22-11-23(30,12-22)13-22/h2-5,8-10,30H,6-7,11-13H2,1H3,(H2,24,28)(H,25,29)
InChIKeyPSDAJLOYCIGJII-UHFFFAOYSA-N
XLogP1.87
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[(3-hydroxybicyclo[1.1.1]pentane-1-carbonyl)amino]ethoxy]phenoxy]-1-methylindazole-5-carboxamide?
The IUPAC name of 6-[4-[2-[(3-hydroxybicyclo[1.1.1]pentane-1-carbonyl)amino]ethoxy]phenoxy]-1-methylindazole-5-carboxamide (CID 177176687) is 6-[4-[2-[(3-hydroxybicyclo[1.1.1]pentane-1-carbonyl)amino]ethoxy]phenoxy]-1-methylindazole-5-carboxamide.
What is the SMILES notation for 6-[4-[2-[(3-hydroxybicyclo[1.1.1]pentane-1-carbonyl)amino]ethoxy]phenoxy]-1-methylindazole-5-carboxamide?
The canonical SMILES for 6-[4-[2-[(3-hydroxybicyclo[1.1.1]pentane-1-carbonyl)amino]ethoxy]phenoxy]-1-methylindazole-5-carboxamide is Cn1ncc2cc(C(N)=O)c(Oc3ccc(OCCNC(=O)C45CC(O)(C4)C5)cc3)cc21.
What is the InChIKey of 6-[4-[2-[(3-hydroxybicyclo[1.1.1]pentane-1-carbonyl)amino]ethoxy]phenoxy]-1-methylindazole-5-carboxamide?
The InChIKey is PSDAJLOYCIGJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-27-18-9-19(17(20(24)28)8-14(18)10-26-27)32-16-4-2-15(3-5-16)31-7-6-25-21(29)22-11-23(30,12-22)13-22/h2-5,8-10,30H,6-7,11-13H2,1H3,(H2,24,28)(H,25,29).
What are the key properties of 6-[4-[2-[(3-hydroxybicyclo[1.1.1]pentane-1-carbonyl)amino]ethoxy]phenoxy]-1-methylindazole-5-carboxamide?
6-[4-[2-[(3-hydroxybicyclo[1.1.1]pentane-1-carbonyl)amino]ethoxy]phenoxy]-1-methylindazole-5-carboxamide has a molecular weight of 436.47 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[(3-hydroxybicyclo[1.1.1]pentane-1-carbonyl)amino]ethoxy]phenoxy]-1-methylindazole-5-carboxamide is sourced from PubChem (CID 177176687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).