1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,2,3,6-tetrahydropyridin-2-yl]ethanone

C25H27FN4O4 — CID 90420719

IUPAC1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,2,3,6-tetrahydropyridin-2-yl]ethanone
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCNC(CC(=O)N4C[C@H](O)[C@@H](O)C4)C3)cc12
InChIInChI=1S/C25H27FN4O4/c1-34-23-3-2-15(26)9-18(23)17-5-7-28-25-19(17)11-20(29-25)14-4-6-27-16(8-14)10-24(33)30-12-21(31)22(32)13-30/h2-5,7,9,11,16,21-22,27,31-32H,6,8,10,12-13H2,1H3,(H,28,29)/t16?,21-,22-/m0/s1
InChIKeyHPBRPFUYHCWPQG-LALCZMHNSA-N
MW466.51 g/mol
LogP2.08
Rot. Bonds5

About 1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,2,3,6-tetrahydropyridin-2-yl]ethanone

1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,2,3,6-tetrahydropyridin-2-yl]ethanone (PubChem CID 90420719) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is 1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,2,3,6-tetrahydropyridin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,2,3,6-tetrahydropyridin-2-yl]ethanone
PubChem CID90420719
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,2,3,6-tetrahydropyridin-2-yl]ethanone
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCNC(CC(=O)N4C[C@H](O)[C@@H](O)C4)C3)cc12
InChIInChI=1S/C25H27FN4O4/c1-34-23-3-2-15(26)9-18(23)17-5-7-28-25-19(17)11-20(29-25)14-4-6-27-16(8-14)10-24(33)30-12-21(31)22(32)13-30/h2-5,7,9,11,16,21-22,27,31-32H,6,8,10,12-13H2,1H3,(H,28,29)/t16?,21-,22-/m0/s1
InChIKeyHPBRPFUYHCWPQG-LALCZMHNSA-N
XLogP2.08
TPSA110.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,2,3,6-tetrahydropyridin-2-yl]ethanone?
The IUPAC name of 1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,2,3,6-tetrahydropyridin-2-yl]ethanone (CID 90420719) is 1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,2,3,6-tetrahydropyridin-2-yl]ethanone.
What is the SMILES notation for 1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,2,3,6-tetrahydropyridin-2-yl]ethanone?
The canonical SMILES for 1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,2,3,6-tetrahydropyridin-2-yl]ethanone is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCNC(CC(=O)N4C[C@H](O)[C@@H](O)C4)C3)cc12.
What is the InChIKey of 1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,2,3,6-tetrahydropyridin-2-yl]ethanone?
The InChIKey is HPBRPFUYHCWPQG-LALCZMHNSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-34-23-3-2-15(26)9-18(23)17-5-7-28-25-19(17)11-20(29-25)14-4-6-27-16(8-14)10-24(33)30-12-21(31)22(32)13-30/h2-5,7,9,11,16,21-22,27,31-32H,6,8,10,12-13H2,1H3,(H,28,29)/t16?,21-,22-/m0/s1.
What are the key properties of 1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,2,3,6-tetrahydropyridin-2-yl]ethanone?
1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,2,3,6-tetrahydropyridin-2-yl]ethanone has a molecular weight of 466.51 g/mol, XLogP of 2.08, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,2,3,6-tetrahydropyridin-2-yl]ethanone is sourced from PubChem (CID 90420719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).