N-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C21H18F5N5O3 — CID 118172775

IUPACN-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(CC(=O)N3CCC(F)(F)C3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H18F5N5O3/c1-34-16-8-14-12(9-31(29-14)10-18(32)30-6-5-20(22,23)11-30)7-15(16)28-19(33)13-3-2-4-17(27-13)21(24,25)26/h2-4,7-9H,5-6,10-11H2,1H3,(H,28,33)
InChIKeyPNZBPFYGSROYPI-UHFFFAOYSA-N
MW483.40 g/mol
LogP3.58
Rot. Bonds5

About N-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118172775) has the molecular formula C21H18F5N5O3 and a molecular weight of 483.40 g/mol. Its IUPAC name is N-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118172775
Molecular FormulaC21H18F5N5O3
Molecular Weight483.40 g/mol
Exact Mass483.13
IUPAC NameN-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(CC(=O)N3CCC(F)(F)C3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H18F5N5O3/c1-34-16-8-14-12(9-31(29-14)10-18(32)30-6-5-20(22,23)11-30)7-15(16)28-19(33)13-3-2-4-17(27-13)21(24,25)26/h2-4,7-9H,5-6,10-11H2,1H3,(H,28,33)
InChIKeyPNZBPFYGSROYPI-UHFFFAOYSA-N
XLogP3.58
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 118172775) is N-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is COc1cc2nn(CC(=O)N3CCC(F)(F)C3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is PNZBPFYGSROYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N5O3/c1-34-16-8-14-12(9-31(29-14)10-18(32)30-6-5-20(22,23)11-30)7-15(16)28-19(33)13-3-2-4-17(27-13)21(24,25)26/h2-4,7-9H,5-6,10-11H2,1H3,(H,28,33).
What are the key properties of N-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 483.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118172775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).