2-[5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methylamino]indazol-2-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide

C23H25F3N8O — CID 123791330

IUPAC2-[5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methylamino]indazol-2-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide
SMILESCn1cc(-c2cccc(CNc3ccc4nn(CC(=O)NCCNCC(F)(F)F)cc4c3)n2)cn1
InChIInChI=1S/C23H25F3N8O/c1-33-12-17(10-30-33)20-4-2-3-19(31-20)11-29-18-5-6-21-16(9-18)13-34(32-21)14-22(35)28-8-7-27-15-23(24,25)26/h2-6,9-10,12-13,27,29H,7-8,11,14-15H2,1H3,(H,28,35)
InChIKeyCYXKBOWMOCJAIE-UHFFFAOYSA-N
MW486.50 g/mol
LogP2.71
Rot. Bonds10

About 2-[5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methylamino]indazol-2-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide

2-[5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methylamino]indazol-2-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide (PubChem CID 123791330) has the molecular formula C23H25F3N8O and a molecular weight of 486.50 g/mol. Its IUPAC name is 2-[5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methylamino]indazol-2-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methylamino]indazol-2-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide
PubChem CID123791330
Molecular FormulaC23H25F3N8O
Molecular Weight486.50 g/mol
Exact Mass486.21
IUPAC Name2-[5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methylamino]indazol-2-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide
SMILESCn1cc(-c2cccc(CNc3ccc4nn(CC(=O)NCCNCC(F)(F)F)cc4c3)n2)cn1
InChIInChI=1S/C23H25F3N8O/c1-33-12-17(10-30-33)20-4-2-3-19(31-20)11-29-18-5-6-21-16(9-18)13-34(32-21)14-22(35)28-8-7-27-15-23(24,25)26/h2-6,9-10,12-13,27,29H,7-8,11,14-15H2,1H3,(H,28,35)
InChIKeyCYXKBOWMOCJAIE-UHFFFAOYSA-N
XLogP2.71
TPSA101.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
CID 132186817
N-[3-(1H-indol-2-yl)phenyl]-1-[(1-isopropylpyrazol-4-yl)methyl]nipecotamide
CID 24819222
1-[[3-Tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea
CID 162655621
N-[[5-(2,6-difluorophenyl)-2-pyridinyl]methyl]-2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)acetamide
CID 121277778
4-(1-methyl-1H-indol-2-yl)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one
CID 25205152
1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)-4-(4-(trifluoromethyl)phenyl)pyridin-2(1H)-one
CID 25205318
4-(1-methyl-1H-indol-5-yl)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one
CID 25205321
2-[7-[[2-(2,5-Difluorophenyl)-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]acetamide
CID 54670694
2-[7-[[2-(2,5-Difluorophenyl)-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]acetamide
CID 54670695
1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-[(2R,5R)-2-[(4-fluoropyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone
CID 90232067
US9951086, Example 30
CID 118172870
US9951086, Example 1
CID 118172966

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methylamino]indazol-2-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide?
The IUPAC name of 2-[5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methylamino]indazol-2-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide (CID 123791330) is 2-[5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methylamino]indazol-2-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methylamino]indazol-2-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide?
The canonical SMILES for 2-[5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methylamino]indazol-2-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide is Cn1cc(-c2cccc(CNc3ccc4nn(CC(=O)NCCNCC(F)(F)F)cc4c3)n2)cn1.
What is the InChIKey of 2-[5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methylamino]indazol-2-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide?
The InChIKey is CYXKBOWMOCJAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N8O/c1-33-12-17(10-30-33)20-4-2-3-19(31-20)11-29-18-5-6-21-16(9-18)13-34(32-21)14-22(35)28-8-7-27-15-23(24,25)26/h2-6,9-10,12-13,27,29H,7-8,11,14-15H2,1H3,(H,28,35).
What are the key properties of 2-[5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methylamino]indazol-2-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide?
2-[5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methylamino]indazol-2-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide has a molecular weight of 486.50 g/mol, XLogP of 2.71, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methylamino]indazol-2-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide is sourced from PubChem (CID 123791330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).