N-[2-(2-ethoxy-4-pyridinyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(trifluoromethyl)benzamide

C22H21F3N4O2 — CID 177049812

IUPACN-[2-(2-ethoxy-4-pyridinyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(trifluoromethyl)benzamide
SMILESCCOc1cc(-n2cc3c(n2)CCCC3NC(=O)c2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C22H21F3N4O2/c1-2-31-20-12-16(9-10-26-20)29-13-17-18(7-4-8-19(17)28-29)27-21(30)14-5-3-6-15(11-14)22(23,24)25/h3,5-6,9-13,18H,2,4,7-8H2,1H3,(H,27,30)
InChIKeyDQPFMJBCYGXLCB-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.49
Rot. Bonds5

About N-[2-(2-ethoxy-4-pyridinyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(trifluoromethyl)benzamide

N-[2-(2-ethoxy-4-pyridinyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 177049812) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is N-[2-(2-ethoxy-4-pyridinyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(2-ethoxy-4-pyridinyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID177049812
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC NameN-[2-(2-ethoxy-4-pyridinyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(trifluoromethyl)benzamide
SMILESCCOc1cc(-n2cc3c(n2)CCCC3NC(=O)c2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C22H21F3N4O2/c1-2-31-20-12-16(9-10-26-20)29-13-17-18(7-4-8-19(17)28-29)27-21(30)14-5-3-6-15(11-14)22(23,24)25/h3,5-6,9-13,18H,2,4,7-8H2,1H3,(H,27,30)
InChIKeyDQPFMJBCYGXLCB-UHFFFAOYSA-N
XLogP4.49
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethoxy-4-pyridinyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(2-ethoxy-4-pyridinyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(trifluoromethyl)benzamide (CID 177049812) is N-[2-(2-ethoxy-4-pyridinyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(2-ethoxy-4-pyridinyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(2-ethoxy-4-pyridinyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(trifluoromethyl)benzamide is CCOc1cc(-n2cc3c(n2)CCCC3NC(=O)c2cccc(C(F)(F)F)c2)ccn1.
What is the InChIKey of N-[2-(2-ethoxy-4-pyridinyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is DQPFMJBCYGXLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-2-31-20-12-16(9-10-26-20)29-13-17-18(7-4-8-19(17)28-29)27-21(30)14-5-3-6-15(11-14)22(23,24)25/h3,5-6,9-13,18H,2,4,7-8H2,1H3,(H,27,30).
What are the key properties of N-[2-(2-ethoxy-4-pyridinyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(trifluoromethyl)benzamide?
N-[2-(2-ethoxy-4-pyridinyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 430.43 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethoxy-4-pyridinyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 177049812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).