N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C21H21F3N4O4 — CID 129283839

IUPACN-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(C[C@H]3COC(C)(C)O3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H21F3N4O4/c1-20(2)31-11-13(32-20)10-28-9-12-7-16(17(30-3)8-15(12)27-28)26-19(29)14-5-4-6-18(25-14)21(22,23)24/h4-9,13H,10-11H2,1-3H3,(H,26,29)/t13-/m0/s1
InChIKeyMKILRUKTFJLBPM-ZDUSSCGKSA-N
MW450.42 g/mol
LogP3.86
Rot. Bonds5

About N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 129283839) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID129283839
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC NameN-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(C[C@H]3COC(C)(C)O3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H21F3N4O4/c1-20(2)31-11-13(32-20)10-28-9-12-7-16(17(30-3)8-15(12)27-28)26-19(29)14-5-4-6-18(25-14)21(22,23)24/h4-9,13H,10-11H2,1-3H3,(H,26,29)/t13-/m0/s1
InChIKeyMKILRUKTFJLBPM-ZDUSSCGKSA-N
XLogP3.86
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 129283839) is N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is COc1cc2nn(C[C@H]3COC(C)(C)O3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is MKILRUKTFJLBPM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c1-20(2)31-11-13(32-20)10-28-9-12-7-16(17(30-3)8-15(12)27-28)26-19(29)14-5-4-6-18(25-14)21(22,23)24/h4-9,13H,10-11H2,1-3H3,(H,26,29)/t13-/m0/s1.
What are the key properties of N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 450.42 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 129283839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).