5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-7-pentyl-1H-indol-2-one

C25H33FN4O2 — CID 166132662

IUPAC5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-7-pentyl-1H-indol-2-one
SMILESCCCCCc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@@H](Nc2ccc(CO)nc2)C1
InChIInChI=1S/C25H33FN4O2/c1-3-4-5-7-17-12-18(26)13-22-23(17)29-24(32)25(22,2)30-11-6-8-20(15-30)28-19-9-10-21(16-31)27-14-19/h9-10,12-14,20,28,31H,3-8,11,15-16H2,1-2H3,(H,29,32)/t20-,25?/m1/s1
InChIKeyCFNGZNQHNXNTCF-VGOKPJQXSA-N
MW440.56 g/mol
LogP4.19
Rot. Bonds8

About 5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-7-pentyl-1H-indol-2-one

5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-7-pentyl-1H-indol-2-one (PubChem CID 166132662) has the molecular formula C25H33FN4O2 and a molecular weight of 440.56 g/mol. Its IUPAC name is 5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-7-pentyl-1H-indol-2-one.

Molecular Properties

Compound Name5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-7-pentyl-1H-indol-2-one
PubChem CID166132662
Molecular FormulaC25H33FN4O2
Molecular Weight440.56 g/mol
Exact Mass440.26
IUPAC Name5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-7-pentyl-1H-indol-2-one
SMILESCCCCCc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@@H](Nc2ccc(CO)nc2)C1
InChIInChI=1S/C25H33FN4O2/c1-3-4-5-7-17-12-18(26)13-22-23(17)29-24(32)25(22,2)30-11-6-8-20(15-30)28-19-9-10-21(16-31)27-14-19/h9-10,12-14,20,28,31H,3-8,11,15-16H2,1-2H3,(H,29,32)/t20-,25?/m1/s1
InChIKeyCFNGZNQHNXNTCF-VGOKPJQXSA-N
XLogP4.19
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-7-pentyl-1H-indol-2-one?
The IUPAC name of 5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-7-pentyl-1H-indol-2-one (CID 166132662) is 5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-7-pentyl-1H-indol-2-one.
What is the SMILES notation for 5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-7-pentyl-1H-indol-2-one?
The canonical SMILES for 5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-7-pentyl-1H-indol-2-one is CCCCCc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@@H](Nc2ccc(CO)nc2)C1.
What is the InChIKey of 5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-7-pentyl-1H-indol-2-one?
The InChIKey is CFNGZNQHNXNTCF-VGOKPJQXSA-N. The full InChI is InChI=1S/C25H33FN4O2/c1-3-4-5-7-17-12-18(26)13-22-23(17)29-24(32)25(22,2)30-11-6-8-20(15-30)28-19-9-10-21(16-31)27-14-19/h9-10,12-14,20,28,31H,3-8,11,15-16H2,1-2H3,(H,29,32)/t20-,25?/m1/s1.
What are the key properties of 5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-7-pentyl-1H-indol-2-one?
5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-7-pentyl-1H-indol-2-one has a molecular weight of 440.56 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-7-pentyl-1H-indol-2-one is sourced from PubChem (CID 166132662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).