2-[[5-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]cyclononyl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide

C33H34ClF3N4O3 — CID 123514753

IUPAC2-[[5-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]cyclononyl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
SMILESCc1c(C(=O)NCC(F)(F)F)ccc2nn(CC3CCCCC(C(=O)c4ccc(Oc5ccc(Cl)cn5)cc4)CCC3)cc12
InChIInChI=1S/C33H34ClF3N4O3/c1-21-27(32(43)39-20-33(35,36)37)14-15-29-28(21)19-41(40-29)18-22-5-2-3-7-23(8-4-6-22)31(42)24-9-12-26(13-10-24)44-30-16-11-25(34)17-38-30/h9-17,19,22-23H,2-8,18,20H2,1H3,(H,39,43)
InChIKeyOXYAPGNEOBYIDD-UHFFFAOYSA-N
MW627.11 g/mol
LogP8.34
Rot. Bonds8

About 2-[[5-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]cyclononyl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide

2-[[5-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]cyclononyl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide (PubChem CID 123514753) has the molecular formula C33H34ClF3N4O3 and a molecular weight of 627.11 g/mol. Its IUPAC name is 2-[[5-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]cyclononyl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide.

Molecular Properties

Compound Name2-[[5-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]cyclononyl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
PubChem CID123514753
Molecular FormulaC33H34ClF3N4O3
Molecular Weight627.11 g/mol
Exact Mass626.23
IUPAC Name2-[[5-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]cyclononyl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
SMILESCc1c(C(=O)NCC(F)(F)F)ccc2nn(CC3CCCCC(C(=O)c4ccc(Oc5ccc(Cl)cn5)cc4)CCC3)cc12
InChIInChI=1S/C33H34ClF3N4O3/c1-21-27(32(43)39-20-33(35,36)37)14-15-29-28(21)19-41(40-29)18-22-5-2-3-7-23(8-4-6-22)31(42)24-9-12-26(13-10-24)44-30-16-11-25(34)17-38-30/h9-17,19,22-23H,2-8,18,20H2,1H3,(H,39,43)
InChIKeyOXYAPGNEOBYIDD-UHFFFAOYSA-N
XLogP8.34
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.11
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]cyclononyl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide?
The IUPAC name of 2-[[5-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]cyclononyl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide (CID 123514753) is 2-[[5-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]cyclononyl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide.
What is the SMILES notation for 2-[[5-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]cyclononyl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide?
The canonical SMILES for 2-[[5-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]cyclononyl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide is Cc1c(C(=O)NCC(F)(F)F)ccc2nn(CC3CCCCC(C(=O)c4ccc(Oc5ccc(Cl)cn5)cc4)CCC3)cc12.
What is the InChIKey of 2-[[5-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]cyclononyl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide?
The InChIKey is OXYAPGNEOBYIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF3N4O3/c1-21-27(32(43)39-20-33(35,36)37)14-15-29-28(21)19-41(40-29)18-22-5-2-3-7-23(8-4-6-22)31(42)24-9-12-26(13-10-24)44-30-16-11-25(34)17-38-30/h9-17,19,22-23H,2-8,18,20H2,1H3,(H,39,43).
What are the key properties of 2-[[5-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]cyclononyl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide?
2-[[5-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]cyclononyl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide has a molecular weight of 627.11 g/mol, XLogP of 8.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]cyclononyl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide is sourced from PubChem (CID 123514753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).