N-[2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C30H28F4N4O2 — CID 71186784

IUPACN-[2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCOc1ccc(-c2cccnc2C(Cc2cccc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C30H28F4N4O2/c1-40-22-13-11-20(12-14-22)23-9-5-15-35-28(23)25(17-19-6-4-7-21(31)16-19)36-27(39)18-38-26-10-3-2-8-24(26)29(37-38)30(32,33)34/h4-7,9,11-16,25H,2-3,8,10,17-18H2,1H3,(H,36,39)
InChIKeyRCDKVYQMWRSIJO-UHFFFAOYSA-N
MW552.57 g/mol
LogP6.09
Rot. Bonds8

About N-[2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

N-[2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 71186784) has the molecular formula C30H28F4N4O2 and a molecular weight of 552.57 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
PubChem CID71186784
Molecular FormulaC30H28F4N4O2
Molecular Weight552.57 g/mol
Exact Mass552.21
IUPAC NameN-[2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCOc1ccc(-c2cccnc2C(Cc2cccc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C30H28F4N4O2/c1-40-22-13-11-20(12-14-22)23-9-5-15-35-28(23)25(17-19-6-4-7-21(31)16-19)36-27(39)18-38-26-10-3-2-8-24(26)29(37-38)30(32,33)34/h4-7,9,11-16,25H,2-3,8,10,17-18H2,1H3,(H,36,39)
InChIKeyRCDKVYQMWRSIJO-UHFFFAOYSA-N
XLogP6.09
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The IUPAC name of N-[2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 71186784) is N-[2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The canonical SMILES for N-[2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is COc1ccc(-c2cccnc2C(Cc2cccc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of N-[2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The InChIKey is RCDKVYQMWRSIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N4O2/c1-40-22-13-11-20(12-14-22)23-9-5-15-35-28(23)25(17-19-6-4-7-21(31)16-19)36-27(39)18-38-26-10-3-2-8-24(26)29(37-38)30(32,33)34/h4-7,9,11-16,25H,2-3,8,10,17-18H2,1H3,(H,36,39).
What are the key properties of N-[2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
N-[2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 552.57 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 71186784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).