1-[(2R)-4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C22H25F2N3O4 — CID 175430872

IUPAC1-[(2R)-4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2cncc(-c3ccc(OC(F)F)c(OCC4CC4)c3)n2)C[C@@H]1CO
InChIInChI=1S/C22H25F2N3O4/c1-13(29)27-10-16(6-17(27)11-28)19-9-25-8-18(26-19)15-4-5-20(31-22(23)24)21(7-15)30-12-14-2-3-14/h4-5,7-9,14,16-17,22,28H,2-3,6,10-12H2,1H3/t16?,17-/m1/s1
InChIKeyWDPVXGZPQHMYKK-ZYMOGRSISA-N
MW433.46 g/mol
LogP3.23
Rot. Bonds8

About 1-[(2R)-4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

1-[(2R)-4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 175430872) has the molecular formula C22H25F2N3O4 and a molecular weight of 433.46 g/mol. Its IUPAC name is 1-[(2R)-4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID175430872
Molecular FormulaC22H25F2N3O4
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name1-[(2R)-4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2cncc(-c3ccc(OC(F)F)c(OCC4CC4)c3)n2)C[C@@H]1CO
InChIInChI=1S/C22H25F2N3O4/c1-13(29)27-10-16(6-17(27)11-28)19-9-25-8-18(26-19)15-4-5-20(31-22(23)24)21(7-15)30-12-14-2-3-14/h4-5,7-9,14,16-17,22,28H,2-3,6,10-12H2,1H3/t16?,17-/m1/s1
InChIKeyWDPVXGZPQHMYKK-ZYMOGRSISA-N
XLogP3.23
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-(aminomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-1-yl]ethanone
CID 157023347
2-[(2S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetamide
CID 175178681
tert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175174932
tert-butyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175175071
1-[(2R)-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 157023344
1-O-tert-butyl 2-O-methyl 4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate
CID 175911727
(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carbaldehyde
CID 175178682
[(2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl 5-[ethyl(methyl)carbamoyl]pyridine-2-carboxylate
CID 157023317
[6-(dimethylcarbamoyl)-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate
CID 166820217
N-[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl]-2-ethoxy-3-fluorobenzamide
CID 162355322
tert-butyl (2R,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175911315
[6-[methyl-(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate
CID 157023240

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R)-4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 175430872) is 1-[(2R)-4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is CC(=O)N1CC(c2cncc(-c3ccc(OC(F)F)c(OCC4CC4)c3)n2)C[C@@H]1CO.
What is the InChIKey of 1-[(2R)-4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is WDPVXGZPQHMYKK-ZYMOGRSISA-N. The full InChI is InChI=1S/C22H25F2N3O4/c1-13(29)27-10-16(6-17(27)11-28)19-9-25-8-18(26-19)15-4-5-20(31-22(23)24)21(7-15)30-12-14-2-3-14/h4-5,7-9,14,16-17,22,28H,2-3,6,10-12H2,1H3/t16?,17-/m1/s1.
What are the key properties of 1-[(2R)-4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
1-[(2R)-4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 433.46 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 175430872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).