2-[4-(3-cyclopropylindazol-1-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide

C27H25F3N4O2 — CID 42610137

IUPAC2-[4-(3-cyclopropylindazol-1-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc(-n2nc(C3CC3)c3ccccc32)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C27H25F3N4O2/c1-17(23-13-12-21(15-31-23)36-16-27(28,29)30)32-25(35)14-18-6-10-20(11-7-18)34-24-5-3-2-4-22(24)26(33-34)19-8-9-19/h2-7,10-13,15,17,19H,8-9,14,16H2,1H3,(H,32,35)/t17-/m1/s1
InChIKeyLQCCHHRLWKCXMK-QGZVFWFLSA-N
MW494.52 g/mol
LogP5.66
Rot. Bonds8

About 2-[4-(3-cyclopropylindazol-1-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide

2-[4-(3-cyclopropylindazol-1-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide (PubChem CID 42610137) has the molecular formula C27H25F3N4O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is 2-[4-(3-cyclopropylindazol-1-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(3-cyclopropylindazol-1-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
PubChem CID42610137
Molecular FormulaC27H25F3N4O2
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC Name2-[4-(3-cyclopropylindazol-1-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc(-n2nc(C3CC3)c3ccccc32)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C27H25F3N4O2/c1-17(23-13-12-21(15-31-23)36-16-27(28,29)30)32-25(35)14-18-6-10-20(11-7-18)34-24-5-3-2-4-22(24)26(33-34)19-8-9-19/h2-7,10-13,15,17,19H,8-9,14,16H2,1H3,(H,32,35)/t17-/m1/s1
InChIKeyLQCCHHRLWKCXMK-QGZVFWFLSA-N
XLogP5.66
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyclopropylindazol-1-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
The IUPAC name of 2-[4-(3-cyclopropylindazol-1-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide (CID 42610137) is 2-[4-(3-cyclopropylindazol-1-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide.
What is the SMILES notation for 2-[4-(3-cyclopropylindazol-1-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
The canonical SMILES for 2-[4-(3-cyclopropylindazol-1-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide is C[C@@H](NC(=O)Cc1ccc(-n2nc(C3CC3)c3ccccc32)cc1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of 2-[4-(3-cyclopropylindazol-1-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
The InChIKey is LQCCHHRLWKCXMK-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c1-17(23-13-12-21(15-31-23)36-16-27(28,29)30)32-25(35)14-18-6-10-20(11-7-18)34-24-5-3-2-4-22(24)26(33-34)19-8-9-19/h2-7,10-13,15,17,19H,8-9,14,16H2,1H3,(H,32,35)/t17-/m1/s1.
What are the key properties of 2-[4-(3-cyclopropylindazol-1-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
2-[4-(3-cyclopropylindazol-1-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide has a molecular weight of 494.52 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyclopropylindazol-1-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 42610137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).