2-[2-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-1-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid

C23H27FN6O8 — CID 118980935

IUPAC2-[2-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-1-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3OC(=O)CC(O)(CC(=O)O)C(=O)O)cn1
InChIInChI=1S/C23H27FN6O8/c1-30-9-10(8-26-30)18-16-15(17(24)19(28-18)27-12-5-3-2-4-11(12)25)21(29-20(16)34)38-14(33)7-23(37,22(35)36)6-13(31)32/h8-9,11-12,21,37H,2-7,25H2,1H3,(H,27,28)(H,29,34)(H,31,32)(H,35,36)/t11-,12+,21?,23?/m0/s1
InChIKeyLZGDEJYRPQMMSX-VJNJHPHGSA-N
MW534.50 g/mol
LogP0.27
Rot. Bonds9

About 2-[2-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-1-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-1-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 118980935) has the molecular formula C23H27FN6O8 and a molecular weight of 534.50 g/mol. Its IUPAC name is 2-[2-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-1-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-1-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID118980935
Molecular FormulaC23H27FN6O8
Molecular Weight534.50 g/mol
Exact Mass534.19
IUPAC Name2-[2-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-1-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3OC(=O)CC(O)(CC(=O)O)C(=O)O)cn1
InChIInChI=1S/C23H27FN6O8/c1-30-9-10(8-26-30)18-16-15(17(24)19(28-18)27-12-5-3-2-4-11(12)25)21(29-20(16)34)38-14(33)7-23(37,22(35)36)6-13(31)32/h8-9,11-12,21,37H,2-7,25H2,1H3,(H,27,28)(H,29,34)(H,31,32)(H,35,36)/t11-,12+,21?,23?/m0/s1
InChIKeyLZGDEJYRPQMMSX-VJNJHPHGSA-N
XLogP0.27
TPSA218.99 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 50.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 2-[2-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-1-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-1-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-1-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid (CID 118980935) is 2-[2-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-1-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-1-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-1-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid is Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3OC(=O)CC(O)(CC(=O)O)C(=O)O)cn1.
What is the InChIKey of 2-[2-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-1-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is LZGDEJYRPQMMSX-VJNJHPHGSA-N. The full InChI is InChI=1S/C23H27FN6O8/c1-30-9-10(8-26-30)18-16-15(17(24)19(28-18)27-12-5-3-2-4-11(12)25)21(29-20(16)34)38-14(33)7-23(37,22(35)36)6-13(31)32/h8-9,11-12,21,37H,2-7,25H2,1H3,(H,27,28)(H,29,34)(H,31,32)(H,35,36)/t11-,12+,21?,23?/m0/s1.
What are the key properties of 2-[2-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-1-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-1-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 534.50 g/mol, XLogP of 0.27, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-1-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 118980935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).