N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]-4-(trifluoromethoxy)benzamide

C22H21F3N4O2 — CID 72718490

IUPACN-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]-4-(trifluoromethoxy)benzamide
SMILESO=C(NCCn1nc(-c2ccncc2)c2c1CCCC2)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)31-17-7-5-16(6-8-17)21(30)27-13-14-29-19-4-2-1-3-18(19)20(28-29)15-9-11-26-12-10-15/h5-12H,1-4,13-14H2,(H,27,30)
InChIKeyMBEAITOVPBDKQV-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.15
Rot. Bonds6

About N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]-4-(trifluoromethoxy)benzamide

N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]-4-(trifluoromethoxy)benzamide (PubChem CID 72718490) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]-4-(trifluoromethoxy)benzamide
PubChem CID72718490
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC NameN-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]-4-(trifluoromethoxy)benzamide
SMILESO=C(NCCn1nc(-c2ccncc2)c2c1CCCC2)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)31-17-7-5-16(6-8-17)21(30)27-13-14-29-19-4-2-1-3-18(19)20(28-29)15-9-11-26-12-10-15/h5-12H,1-4,13-14H2,(H,27,30)
InChIKeyMBEAITOVPBDKQV-UHFFFAOYSA-N
XLogP4.15
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]-4-(trifluoromethoxy)benzamide (CID 72718490) is N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]-4-(trifluoromethoxy)benzamide is O=C(NCCn1nc(-c2ccncc2)c2c1CCCC2)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is MBEAITOVPBDKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c23-22(24,25)31-17-7-5-16(6-8-17)21(30)27-13-14-29-19-4-2-1-3-18(19)20(28-29)15-9-11-26-12-10-15/h5-12H,1-4,13-14H2,(H,27,30).
What are the key properties of N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]-4-(trifluoromethoxy)benzamide?
N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 430.43 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 72718490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).