2-[6-[(3-aminooxan-4-yl)amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylic acid

C21H20FN5O4 — CID 78033118

IUPAC2-[6-[(3-aminooxan-4-yl)amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylic acid
SMILESNC1COCCC1Nc1nc(-c2cc3cc(C(=O)O)ccn3c2)c2c(c1F)CNC2=O
InChIInChI=1S/C21H20FN5O4/c22-17-13-7-24-20(28)16(13)18(26-19(17)25-15-2-4-31-9-14(15)23)11-6-12-5-10(21(29)30)1-3-27(12)8-11/h1,3,5-6,8,14-15H,2,4,7,9,23H2,(H,24,28)(H,25,26)(H,29,30)
InChIKeyBYYUBVVRSVRORA-UHFFFAOYSA-N
MW425.42 g/mol
LogP1.61
Rot. Bonds4

About 2-[6-[(3-aminooxan-4-yl)amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylic acid

2-[6-[(3-aminooxan-4-yl)amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylic acid (PubChem CID 78033118) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is 2-[6-[(3-aminooxan-4-yl)amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylic acid.

Molecular Properties

Compound Name2-[6-[(3-aminooxan-4-yl)amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylic acid
PubChem CID78033118
Molecular FormulaC21H20FN5O4
Molecular Weight425.42 g/mol
Exact Mass425.15
IUPAC Name2-[6-[(3-aminooxan-4-yl)amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylic acid
SMILESNC1COCCC1Nc1nc(-c2cc3cc(C(=O)O)ccn3c2)c2c(c1F)CNC2=O
InChIInChI=1S/C21H20FN5O4/c22-17-13-7-24-20(28)16(13)18(26-19(17)25-15-2-4-31-9-14(15)23)11-6-12-5-10(21(29)30)1-3-27(12)8-11/h1,3,5-6,8,14-15H,2,4,7,9,23H2,(H,24,28)(H,25,26)(H,29,30)
InChIKeyBYYUBVVRSVRORA-UHFFFAOYSA-N
XLogP1.61
TPSA130.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[1-[4-(4-Ethylanilino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylic acid
CID 141523076
6-((3R,4R)-3-Aminotetrahydro-2H-pyran-4-ylamino)-7-fluoro-4-(pyrazolo[1,5-a]pyridin-3-yl)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 58317546
Methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate
CID 118341341
2-[6-[[2-(2,6-Difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetic acid
CID 118341354
2-(2,6-Difluorophenyl)-4-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 118347977
4-(8-fluoroimidazo [1,2-a]pyridin-3-yl)-7-((5-(4-hydroxytetra-hydro-2H-pyran-4-yl)pyridin-2-yl)amino)-2,3-dihydro-1H-pyrrolo[3,4-c)pyridin-1-one
CID 156164327
7-((5-(4-hydroxytetra-hydro-2H-pyran-4-yl)pyridin-2-yl)amino)-4-(1-methyl-l]-4-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one
CID 156163824
7-((5-(4-hydroxytetra-hydro-2H-pyran-4-yl)pyridin-2-yl)amino)-4-(imidazo[1,2-a]pyridin-3-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one
CID 156164032
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1-methylpyrrol-3-yl)indolizine-7-carboxamide
CID 156907520
(S)-2-(5-Fluoro-2-(hydroxymethyl)-3-(1-methyl-5-(5-(2-methyl-4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)-phenyl)-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1(2H)-one
CID 71526432
US10030016, Example 15.6
CID 68161052
6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 58239145

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3-aminooxan-4-yl)amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylic acid?
The IUPAC name of 2-[6-[(3-aminooxan-4-yl)amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylic acid (CID 78033118) is 2-[6-[(3-aminooxan-4-yl)amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylic acid.
What is the SMILES notation for 2-[6-[(3-aminooxan-4-yl)amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylic acid?
The canonical SMILES for 2-[6-[(3-aminooxan-4-yl)amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylic acid is NC1COCCC1Nc1nc(-c2cc3cc(C(=O)O)ccn3c2)c2c(c1F)CNC2=O.
What is the InChIKey of 2-[6-[(3-aminooxan-4-yl)amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylic acid?
The InChIKey is BYYUBVVRSVRORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O4/c22-17-13-7-24-20(28)16(13)18(26-19(17)25-15-2-4-31-9-14(15)23)11-6-12-5-10(21(29)30)1-3-27(12)8-11/h1,3,5-6,8,14-15H,2,4,7,9,23H2,(H,24,28)(H,25,26)(H,29,30).
What are the key properties of 2-[6-[(3-aminooxan-4-yl)amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylic acid?
2-[6-[(3-aminooxan-4-yl)amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylic acid has a molecular weight of 425.42 g/mol, XLogP of 1.61, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3-aminooxan-4-yl)amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylic acid is sourced from PubChem (CID 78033118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).