2-[2-[4-(4-fluorophenoxy)benzoyl]-2-azabicyclo[3.1.1]heptan-6-yl]-4-methyl-N-(2-morpholin-4-ylethyl)indazole-5-carboxamide

C34H36FN5O4 — CID 118976685

IUPAC2-[2-[4-(4-fluorophenoxy)benzoyl]-2-azabicyclo[3.1.1]heptan-6-yl]-4-methyl-N-(2-morpholin-4-ylethyl)indazole-5-carboxamide
SMILESCc1c(C(=O)NCCN2CCOCC2)ccc2nn(C3C4CCN(C(=O)c5ccc(Oc6ccc(F)cc6)cc5)C3C4)cc12
InChIInChI=1S/C34H36FN5O4/c1-22-28(33(41)36-13-15-38-16-18-43-19-17-38)10-11-30-29(22)21-40(37-30)32-24-12-14-39(31(32)20-24)34(42)23-2-6-26(7-3-23)44-27-8-4-25(35)5-9-27/h2-11,21,24,31-32H,12-20H2,1H3,(H,36,41)
InChIKeyBLRMAFKLVWRJBX-UHFFFAOYSA-N
MW597.69 g/mol
LogP4.81
Rot. Bonds8

About 2-[2-[4-(4-fluorophenoxy)benzoyl]-2-azabicyclo[3.1.1]heptan-6-yl]-4-methyl-N-(2-morpholin-4-ylethyl)indazole-5-carboxamide

2-[2-[4-(4-fluorophenoxy)benzoyl]-2-azabicyclo[3.1.1]heptan-6-yl]-4-methyl-N-(2-morpholin-4-ylethyl)indazole-5-carboxamide (PubChem CID 118976685) has the molecular formula C34H36FN5O4 and a molecular weight of 597.69 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenoxy)benzoyl]-2-azabicyclo[3.1.1]heptan-6-yl]-4-methyl-N-(2-morpholin-4-ylethyl)indazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenoxy)benzoyl]-2-azabicyclo[3.1.1]heptan-6-yl]-4-methyl-N-(2-morpholin-4-ylethyl)indazole-5-carboxamide
PubChem CID118976685
Molecular FormulaC34H36FN5O4
Molecular Weight597.69 g/mol
Exact Mass597.28
IUPAC Name2-[2-[4-(4-fluorophenoxy)benzoyl]-2-azabicyclo[3.1.1]heptan-6-yl]-4-methyl-N-(2-morpholin-4-ylethyl)indazole-5-carboxamide
SMILESCc1c(C(=O)NCCN2CCOCC2)ccc2nn(C3C4CCN(C(=O)c5ccc(Oc6ccc(F)cc6)cc5)C3C4)cc12
InChIInChI=1S/C34H36FN5O4/c1-22-28(33(41)36-13-15-38-16-18-43-19-17-38)10-11-30-29(22)21-40(37-30)32-24-12-14-39(31(32)20-24)34(42)23-2-6-26(7-3-23)44-27-8-4-25(35)5-9-27/h2-11,21,24,31-32H,12-20H2,1H3,(H,36,41)
InChIKeyBLRMAFKLVWRJBX-UHFFFAOYSA-N
XLogP4.81
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.69
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluorophenoxy)benzoyl]-2-azabicyclo[3.1.1]heptan-6-yl]-4-methyl-N-(2-morpholin-4-ylethyl)indazole-5-carboxamide?
The IUPAC name of 2-[2-[4-(4-fluorophenoxy)benzoyl]-2-azabicyclo[3.1.1]heptan-6-yl]-4-methyl-N-(2-morpholin-4-ylethyl)indazole-5-carboxamide (CID 118976685) is 2-[2-[4-(4-fluorophenoxy)benzoyl]-2-azabicyclo[3.1.1]heptan-6-yl]-4-methyl-N-(2-morpholin-4-ylethyl)indazole-5-carboxamide.
What is the SMILES notation for 2-[2-[4-(4-fluorophenoxy)benzoyl]-2-azabicyclo[3.1.1]heptan-6-yl]-4-methyl-N-(2-morpholin-4-ylethyl)indazole-5-carboxamide?
The canonical SMILES for 2-[2-[4-(4-fluorophenoxy)benzoyl]-2-azabicyclo[3.1.1]heptan-6-yl]-4-methyl-N-(2-morpholin-4-ylethyl)indazole-5-carboxamide is Cc1c(C(=O)NCCN2CCOCC2)ccc2nn(C3C4CCN(C(=O)c5ccc(Oc6ccc(F)cc6)cc5)C3C4)cc12.
What is the InChIKey of 2-[2-[4-(4-fluorophenoxy)benzoyl]-2-azabicyclo[3.1.1]heptan-6-yl]-4-methyl-N-(2-morpholin-4-ylethyl)indazole-5-carboxamide?
The InChIKey is BLRMAFKLVWRJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O4/c1-22-28(33(41)36-13-15-38-16-18-43-19-17-38)10-11-30-29(22)21-40(37-30)32-24-12-14-39(31(32)20-24)34(42)23-2-6-26(7-3-23)44-27-8-4-25(35)5-9-27/h2-11,21,24,31-32H,12-20H2,1H3,(H,36,41).
What are the key properties of 2-[2-[4-(4-fluorophenoxy)benzoyl]-2-azabicyclo[3.1.1]heptan-6-yl]-4-methyl-N-(2-morpholin-4-ylethyl)indazole-5-carboxamide?
2-[2-[4-(4-fluorophenoxy)benzoyl]-2-azabicyclo[3.1.1]heptan-6-yl]-4-methyl-N-(2-morpholin-4-ylethyl)indazole-5-carboxamide has a molecular weight of 597.69 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenoxy)benzoyl]-2-azabicyclo[3.1.1]heptan-6-yl]-4-methyl-N-(2-morpholin-4-ylethyl)indazole-5-carboxamide is sourced from PubChem (CID 118976685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).