tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C24H27F3N4O2 — CID 58200618

IUPACtert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc2[nH]c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2c1
InChIInChI=1S/C24H27F3N4O2/c1-5-31-20(14-21(29-31)24(25,26)27)16-6-7-18-17(12-16)13-19(28-18)15-8-10-30(11-9-15)22(32)33-23(2,3)4/h6-8,12-14,28H,5,9-11H2,1-4H3
InChIKeyPSINQRRWOFGLQU-UHFFFAOYSA-N
MW460.50 g/mol
LogP6.09
Rot. Bonds3

About tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58200618) has the molecular formula C24H27F3N4O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID58200618
Molecular FormulaC24H27F3N4O2
Molecular Weight460.50 g/mol
Exact Mass460.21
IUPAC Nametert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc2[nH]c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2c1
InChIInChI=1S/C24H27F3N4O2/c1-5-31-20(14-21(29-31)24(25,26)27)16-6-7-18-17(12-16)13-19(28-18)15-8-10-30(11-9-15)22(32)33-23(2,3)4/h6-8,12-14,28H,5,9-11H2,1-4H3
InChIKeyPSINQRRWOFGLQU-UHFFFAOYSA-N
XLogP6.09
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58200618) is tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCn1nc(C(F)(F)F)cc1-c1ccc2[nH]c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2c1.
What is the InChIKey of tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PSINQRRWOFGLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O2/c1-5-31-20(14-21(29-31)24(25,26)27)16-6-7-18-17(12-16)13-19(28-18)15-8-10-30(11-9-15)22(32)33-23(2,3)4/h6-8,12-14,28H,5,9-11H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 460.50 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58200618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).