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

C22H27FN6O2 — CID 170566606

IUPAC5-[[(3S,4S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]-4-hydroxypiperidin-3-yl]amino]pyridine-2-carbonitrile
SMILESCCNC1=C2NC(=O)C(C)(N3CC[C@H](O)[C@@H](Nc4ccc(C#N)nc4)C3)C2CC(F)=C1
InChIInChI=1S/C22H27FN6O2/c1-3-25-17-9-13(23)8-16-20(17)28-21(31)22(16,2)29-7-6-19(30)18(12-29)27-15-5-4-14(10-24)26-11-15/h4-5,9,11,16,18-19,25,27,30H,3,6-8,12H2,1-2H3,(H,28,31)/t16?,18-,19-,22?/m0/s1
InChIKeyBNOODBVIVAEQSZ-XTNNAYBXSA-N
MW426.50 g/mol
LogP1.38
Rot. Bonds5

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

5-[[(3S,4S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]-4-hydroxypiperidin-3-yl]amino]pyridine-2-carbonitrile (PubChem CID 170566606) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is 5-[[(3S,4S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]-4-hydroxypiperidin-3-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[(3S,4S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]-4-hydroxypiperidin-3-yl]amino]pyridine-2-carbonitrile
PubChem CID170566606
Molecular FormulaC22H27FN6O2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC Name5-[[(3S,4S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]-4-hydroxypiperidin-3-yl]amino]pyridine-2-carbonitrile
SMILESCCNC1=C2NC(=O)C(C)(N3CC[C@H](O)[C@@H](Nc4ccc(C#N)nc4)C3)C2CC(F)=C1
InChIInChI=1S/C22H27FN6O2/c1-3-25-17-9-13(23)8-16-20(17)28-21(31)22(16,2)29-7-6-19(30)18(12-29)27-15-5-4-14(10-24)26-11-15/h4-5,9,11,16,18-19,25,27,30H,3,6-8,12H2,1-2H3,(H,28,31)/t16?,18-,19-,22?/m0/s1
InChIKeyBNOODBVIVAEQSZ-XTNNAYBXSA-N
XLogP1.38
TPSA113.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,4S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]-4-hydroxypiperidin-3-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[[(3S,4S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]-4-hydroxypiperidin-3-yl]amino]pyridine-2-carbonitrile (CID 170566606) is 5-[[(3S,4S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]-4-hydroxypiperidin-3-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[(3S,4S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]-4-hydroxypiperidin-3-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[(3S,4S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]-4-hydroxypiperidin-3-yl]amino]pyridine-2-carbonitrile is CCNC1=C2NC(=O)C(C)(N3CC[C@H](O)[C@@H](Nc4ccc(C#N)nc4)C3)C2CC(F)=C1.
What is the InChIKey of 5-[[(3S,4S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]-4-hydroxypiperidin-3-yl]amino]pyridine-2-carbonitrile?
The InChIKey is BNOODBVIVAEQSZ-XTNNAYBXSA-N. The full InChI is InChI=1S/C22H27FN6O2/c1-3-25-17-9-13(23)8-16-20(17)28-21(31)22(16,2)29-7-6-19(30)18(12-29)27-15-5-4-14(10-24)26-11-15/h4-5,9,11,16,18-19,25,27,30H,3,6-8,12H2,1-2H3,(H,28,31)/t16?,18-,19-,22?/m0/s1.
What are the key properties of 5-[[(3S,4S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]-4-hydroxypiperidin-3-yl]amino]pyridine-2-carbonitrile?
5-[[(3S,4S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]-4-hydroxypiperidin-3-yl]amino]pyridine-2-carbonitrile has a molecular weight of 426.50 g/mol, XLogP of 1.38, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,4S)-1-[7-(ethylamino)-5-fluoro-3-methyl-2-oxo-3a,4-dihydro-1H-indol-3-yl]-4-hydroxypiperidin-3-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 170566606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).