N-[6-ethoxy-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C27H31F3N6O3 — CID 118173073

IUPACN-[6-ethoxy-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCOc1cc2nn(CC(=O)N3CCC(N4CCCC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C27H31F3N6O3/c1-2-39-23-15-21-18(14-22(23)32-26(38)20-6-5-7-24(31-20)27(28,29)30)16-36(33-21)17-25(37)35-12-8-19(9-13-35)34-10-3-4-11-34/h5-7,14-16,19H,2-4,8-13,17H2,1H3,(H,32,38)
InChIKeyOXJHEBNRKZZNPZ-UHFFFAOYSA-N
MW544.58 g/mol
LogP4.19
Rot. Bonds7

About N-[6-ethoxy-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[6-ethoxy-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118173073) has the molecular formula C27H31F3N6O3 and a molecular weight of 544.58 g/mol. Its IUPAC name is N-[6-ethoxy-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-ethoxy-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118173073
Molecular FormulaC27H31F3N6O3
Molecular Weight544.58 g/mol
Exact Mass544.24
IUPAC NameN-[6-ethoxy-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCOc1cc2nn(CC(=O)N3CCC(N4CCCC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C27H31F3N6O3/c1-2-39-23-15-21-18(14-22(23)32-26(38)20-6-5-7-24(31-20)27(28,29)30)16-36(33-21)17-25(37)35-12-8-19(9-13-35)34-10-3-4-11-34/h5-7,14-16,19H,2-4,8-13,17H2,1H3,(H,32,38)
InChIKeyOXJHEBNRKZZNPZ-UHFFFAOYSA-N
XLogP4.19
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.58
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-ethoxy-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[6-ethoxy-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 118173073) is N-[6-ethoxy-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[6-ethoxy-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[6-ethoxy-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CCOc1cc2nn(CC(=O)N3CCC(N4CCCC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[6-ethoxy-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is OXJHEBNRKZZNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O3/c1-2-39-23-15-21-18(14-22(23)32-26(38)20-6-5-7-24(31-20)27(28,29)30)16-36(33-21)17-25(37)35-12-8-19(9-13-35)34-10-3-4-11-34/h5-7,14-16,19H,2-4,8-13,17H2,1H3,(H,32,38).
What are the key properties of N-[6-ethoxy-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-ethoxy-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 544.58 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-ethoxy-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118173073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).