2-[[1-[4-(4-chlorophenoxy)benzoyl]azetidin-3-yl]methyl]-N-[(2R)-2-cyclobutyloxypropyl]-4-methylindazole-5-carboxamide

C33H35ClN4O4 — CID 86292791

IUPAC2-[[1-[4-(4-chlorophenoxy)benzoyl]azetidin-3-yl]methyl]-N-[(2R)-2-cyclobutyloxypropyl]-4-methylindazole-5-carboxamide
SMILESCc1c(C(=O)NC[C@@H](C)OC2CCC2)ccc2nn(CC3CN(C(=O)c4ccc(Oc5ccc(Cl)cc5)cc4)C3)cc12
InChIInChI=1S/C33H35ClN4O4/c1-21(41-26-4-3-5-26)16-35-32(39)29-14-15-31-30(22(29)2)20-38(36-31)19-23-17-37(18-23)33(40)24-6-10-27(11-7-24)42-28-12-8-25(34)9-13-28/h6-15,20-21,23,26H,3-5,16-19H2,1-2H3,(H,35,39)/t21-/m1/s1
InChIKeyVWEQMJYLKRRJCD-OAQYLSRUSA-N
MW587.12 g/mol
LogP6.25
Rot. Bonds10

About 2-[[1-[4-(4-chlorophenoxy)benzoyl]azetidin-3-yl]methyl]-N-[(2R)-2-cyclobutyloxypropyl]-4-methylindazole-5-carboxamide

2-[[1-[4-(4-chlorophenoxy)benzoyl]azetidin-3-yl]methyl]-N-[(2R)-2-cyclobutyloxypropyl]-4-methylindazole-5-carboxamide (PubChem CID 86292791) has the molecular formula C33H35ClN4O4 and a molecular weight of 587.12 g/mol. Its IUPAC name is 2-[[1-[4-(4-chlorophenoxy)benzoyl]azetidin-3-yl]methyl]-N-[(2R)-2-cyclobutyloxypropyl]-4-methylindazole-5-carboxamide.

Molecular Properties

Compound Name2-[[1-[4-(4-chlorophenoxy)benzoyl]azetidin-3-yl]methyl]-N-[(2R)-2-cyclobutyloxypropyl]-4-methylindazole-5-carboxamide
PubChem CID86292791
Molecular FormulaC33H35ClN4O4
Molecular Weight587.12 g/mol
Exact Mass586.23
IUPAC Name2-[[1-[4-(4-chlorophenoxy)benzoyl]azetidin-3-yl]methyl]-N-[(2R)-2-cyclobutyloxypropyl]-4-methylindazole-5-carboxamide
SMILESCc1c(C(=O)NC[C@@H](C)OC2CCC2)ccc2nn(CC3CN(C(=O)c4ccc(Oc5ccc(Cl)cc5)cc4)C3)cc12
InChIInChI=1S/C33H35ClN4O4/c1-21(41-26-4-3-5-26)16-35-32(39)29-14-15-31-30(22(29)2)20-38(36-31)19-23-17-37(18-23)33(40)24-6-10-27(11-7-24)42-28-12-8-25(34)9-13-28/h6-15,20-21,23,26H,3-5,16-19H2,1-2H3,(H,35,39)/t21-/m1/s1
InChIKeyVWEQMJYLKRRJCD-OAQYLSRUSA-N
XLogP6.25
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.12
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-2-[[1-[4-(4-fluorophenoxy)benzoyl]azetidin-3-yl]methyl]-4-methylindazole-5-carboxamide
CID 129157799
(4R)-1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxypentan-1-one
CID 161108495
2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide
CID 71582294
4-methyl-N-(2,2,2-trifluoroethyl)-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazole-5-carboxamide
CID 71582132
2-[[1-[4-(4-tert-butylphenoxy)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
CID 71581596
1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-(cyclopropylmethoxy)butan-1-one
CID 157058657
2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide
CID 71581996
4-methyl-N-pentyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide
CID 150691537
4-(cyclopropylmethoxy)-1-[2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]pentan-1-one
CID 148882603
4-methoxy-1-[4-methyl-2-[[(3S)-1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]pyrrolidin-3-yl]methyl]indazol-5-yl]butan-1-one
CID 159622719
2-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
CID 71582539
2-(azetidin-3-ylmethyl)-N-(2-cyclobutyloxyethyl)-4-methylindazole-5-carboxamide;hydrochloride
CID 141455120

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(4-chlorophenoxy)benzoyl]azetidin-3-yl]methyl]-N-[(2R)-2-cyclobutyloxypropyl]-4-methylindazole-5-carboxamide?
The IUPAC name of 2-[[1-[4-(4-chlorophenoxy)benzoyl]azetidin-3-yl]methyl]-N-[(2R)-2-cyclobutyloxypropyl]-4-methylindazole-5-carboxamide (CID 86292791) is 2-[[1-[4-(4-chlorophenoxy)benzoyl]azetidin-3-yl]methyl]-N-[(2R)-2-cyclobutyloxypropyl]-4-methylindazole-5-carboxamide.
What is the SMILES notation for 2-[[1-[4-(4-chlorophenoxy)benzoyl]azetidin-3-yl]methyl]-N-[(2R)-2-cyclobutyloxypropyl]-4-methylindazole-5-carboxamide?
The canonical SMILES for 2-[[1-[4-(4-chlorophenoxy)benzoyl]azetidin-3-yl]methyl]-N-[(2R)-2-cyclobutyloxypropyl]-4-methylindazole-5-carboxamide is Cc1c(C(=O)NC[C@@H](C)OC2CCC2)ccc2nn(CC3CN(C(=O)c4ccc(Oc5ccc(Cl)cc5)cc4)C3)cc12.
What is the InChIKey of 2-[[1-[4-(4-chlorophenoxy)benzoyl]azetidin-3-yl]methyl]-N-[(2R)-2-cyclobutyloxypropyl]-4-methylindazole-5-carboxamide?
The InChIKey is VWEQMJYLKRRJCD-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H35ClN4O4/c1-21(41-26-4-3-5-26)16-35-32(39)29-14-15-31-30(22(29)2)20-38(36-31)19-23-17-37(18-23)33(40)24-6-10-27(11-7-24)42-28-12-8-25(34)9-13-28/h6-15,20-21,23,26H,3-5,16-19H2,1-2H3,(H,35,39)/t21-/m1/s1.
What are the key properties of 2-[[1-[4-(4-chlorophenoxy)benzoyl]azetidin-3-yl]methyl]-N-[(2R)-2-cyclobutyloxypropyl]-4-methylindazole-5-carboxamide?
2-[[1-[4-(4-chlorophenoxy)benzoyl]azetidin-3-yl]methyl]-N-[(2R)-2-cyclobutyloxypropyl]-4-methylindazole-5-carboxamide has a molecular weight of 587.12 g/mol, XLogP of 6.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(4-chlorophenoxy)benzoyl]azetidin-3-yl]methyl]-N-[(2R)-2-cyclobutyloxypropyl]-4-methylindazole-5-carboxamide is sourced from PubChem (CID 86292791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).