N-[6-(2-hydroxypropan-2-yl)-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C22H22F3N5O3 — CID 146380057

IUPACN-[6-(2-hydroxypropan-2-yl)-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(O)c1cc2nn(C[C@@H]3CCC(=O)N3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H22F3N5O3/c1-21(2,33)14-9-16-12(10-30(29-16)11-13-6-7-19(31)26-13)8-17(14)28-20(32)15-4-3-5-18(27-15)22(23,24)25/h3-5,8-10,13,33H,6-7,11H2,1-2H3,(H,26,31)(H,28,32)/t13-/m0/s1
InChIKeyOKJUYEXVKSVYDQ-ZDUSSCGKSA-N
MW461.44 g/mol
LogP3.21
Rot. Bonds5

About N-[6-(2-hydroxypropan-2-yl)-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[6-(2-hydroxypropan-2-yl)-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 146380057) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is N-[6-(2-hydroxypropan-2-yl)-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-(2-hydroxypropan-2-yl)-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID146380057
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC NameN-[6-(2-hydroxypropan-2-yl)-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(O)c1cc2nn(C[C@@H]3CCC(=O)N3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H22F3N5O3/c1-21(2,33)14-9-16-12(10-30(29-16)11-13-6-7-19(31)26-13)8-17(14)28-20(32)15-4-3-5-18(27-15)22(23,24)25/h3-5,8-10,13,33H,6-7,11H2,1-2H3,(H,26,31)(H,28,32)/t13-/m0/s1
InChIKeyOKJUYEXVKSVYDQ-ZDUSSCGKSA-N
XLogP3.21
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 91864709
WT IDH1 Inhibitor 2
CID 134693801
CID 146386401
CID 146386401
(+)-1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-hydroxy-1-(pyridin-3-yl)propyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
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1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl-1-hydroxy-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
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1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-hydroxy-1-(pyridin-4-yl)propyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
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US10308634, Example 3
CID 121364974
1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-hydroxy-1-(pyridin-2-yl)propyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
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N-[2-(azetidin-3-yl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 146386400
N-[7-cyclopropyl-2-(3-hydroxy-3-methylbutyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 147394543

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-hydroxypropan-2-yl)-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[6-(2-hydroxypropan-2-yl)-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 146380057) is N-[6-(2-hydroxypropan-2-yl)-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[6-(2-hydroxypropan-2-yl)-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[6-(2-hydroxypropan-2-yl)-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CC(C)(O)c1cc2nn(C[C@@H]3CCC(=O)N3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[6-(2-hydroxypropan-2-yl)-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is OKJUYEXVKSVYDQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-21(2,33)14-9-16-12(10-30(29-16)11-13-6-7-19(31)26-13)8-17(14)28-20(32)15-4-3-5-18(27-15)22(23,24)25/h3-5,8-10,13,33H,6-7,11H2,1-2H3,(H,26,31)(H,28,32)/t13-/m0/s1.
What are the key properties of N-[6-(2-hydroxypropan-2-yl)-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-(2-hydroxypropan-2-yl)-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 461.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-hydroxypropan-2-yl)-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 146380057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).