5-[[(3R)-1-[7-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]-methylamino]pyridine-2-carboxylic acid

C28H38FN5O5 — CID 170566593

IUPAC5-[[(3R)-1-[7-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]-methylamino]pyridine-2-carboxylic acid
SMILESCCN(C(=O)OC(C)(C)C)C1=C2NC(=O)C(C)(N3CCC[C@@H](N(C)c4ccc(C(=O)O)nc4)C3)C2CC(F)=C1
InChIInChI=1S/C28H38FN5O5/c1-7-34(26(38)39-27(2,3)4)22-14-17(29)13-20-23(22)31-25(37)28(20,5)33-12-8-9-19(16-33)32(6)18-10-11-21(24(35)36)30-15-18/h10-11,14-15,19-20H,7-9,12-13,16H2,1-6H3,(H,31,37)(H,35,36)/t19-,20?,28?/m1/s1
InChIKeyLOTJJKOCMRIYBZ-XECQOBAQSA-N
MW543.64 g/mol
LogP3.91
Rot. Bonds6

About 5-[[(3R)-1-[7-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]-methylamino]pyridine-2-carboxylic acid

5-[[(3R)-1-[7-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]-methylamino]pyridine-2-carboxylic acid (PubChem CID 170566593) has the molecular formula C28H38FN5O5 and a molecular weight of 543.64 g/mol. Its IUPAC name is 5-[[(3R)-1-[7-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]-methylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3R)-1-[7-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]-methylamino]pyridine-2-carboxylic acid
PubChem CID170566593
Molecular FormulaC28H38FN5O5
Molecular Weight543.64 g/mol
Exact Mass543.29
IUPAC Name5-[[(3R)-1-[7-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]-methylamino]pyridine-2-carboxylic acid
SMILESCCN(C(=O)OC(C)(C)C)C1=C2NC(=O)C(C)(N3CCC[C@@H](N(C)c4ccc(C(=O)O)nc4)C3)C2CC(F)=C1
InChIInChI=1S/C28H38FN5O5/c1-7-34(26(38)39-27(2,3)4)22-14-17(29)13-20-23(22)31-25(37)28(20,5)33-12-8-9-19(16-33)32(6)18-10-11-21(24(35)36)30-15-18/h10-11,14-15,19-20H,7-9,12-13,16H2,1-6H3,(H,31,37)(H,35,36)/t19-,20?,28?/m1/s1
InChIKeyLOTJJKOCMRIYBZ-XECQOBAQSA-N
XLogP3.91
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-1-[7-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]-methylamino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[(3R)-1-[7-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]-methylamino]pyridine-2-carboxylic acid (CID 170566593) is 5-[[(3R)-1-[7-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]-methylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[(3R)-1-[7-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]-methylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[(3R)-1-[7-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]-methylamino]pyridine-2-carboxylic acid is CCN(C(=O)OC(C)(C)C)C1=C2NC(=O)C(C)(N3CCC[C@@H](N(C)c4ccc(C(=O)O)nc4)C3)C2CC(F)=C1.
What is the InChIKey of 5-[[(3R)-1-[7-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]-methylamino]pyridine-2-carboxylic acid?
The InChIKey is LOTJJKOCMRIYBZ-XECQOBAQSA-N. The full InChI is InChI=1S/C28H38FN5O5/c1-7-34(26(38)39-27(2,3)4)22-14-17(29)13-20-23(22)31-25(37)28(20,5)33-12-8-9-19(16-33)32(6)18-10-11-21(24(35)36)30-15-18/h10-11,14-15,19-20H,7-9,12-13,16H2,1-6H3,(H,31,37)(H,35,36)/t19-,20?,28?/m1/s1.
What are the key properties of 5-[[(3R)-1-[7-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]-methylamino]pyridine-2-carboxylic acid?
5-[[(3R)-1-[7-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]-methylamino]pyridine-2-carboxylic acid has a molecular weight of 543.64 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-1-[7-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]-methylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 170566593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).