N-methyl-6-[4-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide

C29H28F3N5O3 — CID 46235774

IUPACN-methyl-6-[4-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide
SMILESCNC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4ccc(OC5CCN(C)CC5)c(C(F)(F)F)c4)cc3)ccc12
InChIInChI=1S/C29H28F3N5O3/c1-33-28(39)26-22-9-5-18(16-24(22)35-36-26)17-3-7-20(8-4-17)34-27(38)19-6-10-25(23(15-19)29(30,31)32)40-21-11-13-37(2)14-12-21/h3-10,15-16,21H,11-14H2,1-2H3,(H,33,39)(H,34,38)(H,35,36)
InChIKeyJQOUDTNFXNCHDM-UHFFFAOYSA-N
MW551.57 g/mol
LogP5.33
Rot. Bonds6

About N-methyl-6-[4-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide

N-methyl-6-[4-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide (PubChem CID 46235774) has the molecular formula C29H28F3N5O3 and a molecular weight of 551.57 g/mol. Its IUPAC name is N-methyl-6-[4-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-6-[4-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide
PubChem CID46235774
Molecular FormulaC29H28F3N5O3
Molecular Weight551.57 g/mol
Exact Mass551.21
IUPAC NameN-methyl-6-[4-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide
SMILESCNC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4ccc(OC5CCN(C)CC5)c(C(F)(F)F)c4)cc3)ccc12
InChIInChI=1S/C29H28F3N5O3/c1-33-28(39)26-22-9-5-18(16-24(22)35-36-26)17-3-7-20(8-4-17)34-27(38)19-6-10-25(23(15-19)29(30,31)32)40-21-11-13-37(2)14-12-21/h3-10,15-16,21H,11-14H2,1-2H3,(H,33,39)(H,34,38)(H,35,36)
InChIKeyJQOUDTNFXNCHDM-UHFFFAOYSA-N
XLogP5.33
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.57
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[4-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide?
The IUPAC name of N-methyl-6-[4-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide (CID 46235774) is N-methyl-6-[4-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-methyl-6-[4-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-methyl-6-[4-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide is CNC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4ccc(OC5CCN(C)CC5)c(C(F)(F)F)c4)cc3)ccc12.
What is the InChIKey of N-methyl-6-[4-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide?
The InChIKey is JQOUDTNFXNCHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O3/c1-33-28(39)26-22-9-5-18(16-24(22)35-36-26)17-3-7-20(8-4-17)34-27(38)19-6-10-25(23(15-19)29(30,31)32)40-21-11-13-37(2)14-12-21/h3-10,15-16,21H,11-14H2,1-2H3,(H,33,39)(H,34,38)(H,35,36).
What are the key properties of N-methyl-6-[4-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide?
N-methyl-6-[4-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide has a molecular weight of 551.57 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[4-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 46235774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).