5-[[(3S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]amino]pyridine-2-carboxylic acid

C22H28FN5O3 — CID 170566597

IUPAC5-[[(3S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]amino]pyridine-2-carboxylic acid
SMILESCCNC1=C2NC(=O)C(C)(N3CCC[C@H](Nc4ccc(C(=O)O)nc4)C3)C2CC(F)=C1
InChIInChI=1S/C22H28FN5O3/c1-3-24-18-10-13(23)9-16-19(18)27-21(31)22(16,2)28-8-4-5-15(12-28)26-14-6-7-17(20(29)30)25-11-14/h6-7,10-11,15-16,24,26H,3-5,8-9,12H2,1-2H3,(H,27,31)(H,29,30)/t15-,16?,22?/m0/s1
InChIKeyRTWOMFIGNZGCEH-KKWNJKKUSA-N
MW429.50 g/mol
LogP2.24
Rot. Bonds6

About 5-[[(3S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]amino]pyridine-2-carboxylic acid

5-[[(3S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]amino]pyridine-2-carboxylic acid (PubChem CID 170566597) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is 5-[[(3S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]amino]pyridine-2-carboxylic acid
PubChem CID170566597
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC Name5-[[(3S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]amino]pyridine-2-carboxylic acid
SMILESCCNC1=C2NC(=O)C(C)(N3CCC[C@H](Nc4ccc(C(=O)O)nc4)C3)C2CC(F)=C1
InChIInChI=1S/C22H28FN5O3/c1-3-24-18-10-13(23)9-16-19(18)27-21(31)22(16,2)28-8-4-5-15(12-28)26-14-6-7-17(20(29)30)25-11-14/h6-7,10-11,15-16,24,26H,3-5,8-9,12H2,1-2H3,(H,27,31)(H,29,30)/t15-,16?,22?/m0/s1
InChIKeyRTWOMFIGNZGCEH-KKWNJKKUSA-N
XLogP2.24
TPSA106.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[(3S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]amino]pyridine-2-carboxylic acid (CID 170566597) is 5-[[(3S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[(3S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[(3S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]amino]pyridine-2-carboxylic acid is CCNC1=C2NC(=O)C(C)(N3CCC[C@H](Nc4ccc(C(=O)O)nc4)C3)C2CC(F)=C1.
What is the InChIKey of 5-[[(3S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]amino]pyridine-2-carboxylic acid?
The InChIKey is RTWOMFIGNZGCEH-KKWNJKKUSA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-3-24-18-10-13(23)9-16-19(18)27-21(31)22(16,2)28-8-4-5-15(12-28)26-14-6-7-17(20(29)30)25-11-14/h6-7,10-11,15-16,24,26H,3-5,8-9,12H2,1-2H3,(H,27,31)(H,29,30)/t15-,16?,22?/m0/s1.
What are the key properties of 5-[[(3S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]amino]pyridine-2-carboxylic acid?
5-[[(3S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]amino]pyridine-2-carboxylic acid has a molecular weight of 429.50 g/mol, XLogP of 2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]piperidin-3-yl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 170566597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).