5-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-N-methyl-N-pyrrolidin-3-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C20H22F5N5O4 — CID 167915582

IUPAC5-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-N-methyl-N-pyrrolidin-3-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)c1cnc(NCC(O)c2c(F)cccc2F)cn1)C1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21F2N5O2.C2HF3O2/c1-25(11-5-6-21-7-11)18(27)14-8-23-16(10-22-14)24-9-15(26)17-12(19)3-2-4-13(17)20;3-2(4,5)1(6)7/h2-4,8,10-11,15,21,26H,5-7,9H2,1H3,(H,23,24);(H,6,7)
InChIKeyUZWSSOBYCPMQAE-UHFFFAOYSA-N
MW491.42 g/mol
LogP1.97
Rot. Bonds6

About 5-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-N-methyl-N-pyrrolidin-3-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

5-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-N-methyl-N-pyrrolidin-3-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 167915582) has the molecular formula C20H22F5N5O4 and a molecular weight of 491.42 g/mol. Its IUPAC name is 5-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-N-methyl-N-pyrrolidin-3-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-N-methyl-N-pyrrolidin-3-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID167915582
Molecular FormulaC20H22F5N5O4
Molecular Weight491.42 g/mol
Exact Mass491.16
IUPAC Name5-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-N-methyl-N-pyrrolidin-3-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)c1cnc(NCC(O)c2c(F)cccc2F)cn1)C1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21F2N5O2.C2HF3O2/c1-25(11-5-6-21-7-11)18(27)14-8-23-16(10-22-14)24-9-15(26)17-12(19)3-2-4-13(17)20;3-2(4,5)1(6)7/h2-4,8,10-11,15,21,26H,5-7,9H2,1H3,(H,23,24);(H,6,7)
InChIKeyUZWSSOBYCPMQAE-UHFFFAOYSA-N
XLogP1.97
TPSA127.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-N-methyl-N-pyrrolidin-3-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-N-methyl-N-pyrrolidin-3-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 167915582) is 5-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-N-methyl-N-pyrrolidin-3-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-N-methyl-N-pyrrolidin-3-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-N-methyl-N-pyrrolidin-3-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C(=O)c1cnc(NCC(O)c2c(F)cccc2F)cn1)C1CCNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-N-methyl-N-pyrrolidin-3-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UZWSSOBYCPMQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O2.C2HF3O2/c1-25(11-5-6-21-7-11)18(27)14-8-23-16(10-22-14)24-9-15(26)17-12(19)3-2-4-13(17)20;3-2(4,5)1(6)7/h2-4,8,10-11,15,21,26H,5-7,9H2,1H3,(H,23,24);(H,6,7).
What are the key properties of 5-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-N-methyl-N-pyrrolidin-3-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
5-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-N-methyl-N-pyrrolidin-3-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 491.42 g/mol, XLogP of 1.97, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-N-methyl-N-pyrrolidin-3-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167915582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).