7-[(3S)-3-[but-2-ynoyl(ethyl)amino]piperidin-1-yl]-6-fluoro-1,2-dimethyl-3H-indene-4-carboxamide

C23H28FN3O2 — CID 158025825

IUPAC7-[(3S)-3-[but-2-ynoyl(ethyl)amino]piperidin-1-yl]-6-fluoro-1,2-dimethyl-3H-indene-4-carboxamide
SMILESCC#CC(=O)N(CC)[C@H]1CCCN(c2c(F)cc(C(N)=O)c3c2C(C)=C(C)C3)C1
InChIInChI=1S/C23H28FN3O2/c1-5-8-20(28)27(6-2)16-9-7-10-26(13-16)22-19(24)12-18(23(25)29)17-11-14(3)15(4)21(17)22/h12,16H,6-7,9-11,13H2,1-4H3,(H2,25,29)/t16-/m0/s1
InChIKeyFGPBYNDCJLUHRI-INIZCTEOSA-N
MW397.49 g/mol
LogP3.11
Rot. Bonds4

About 7-[(3S)-3-[but-2-ynoyl(ethyl)amino]piperidin-1-yl]-6-fluoro-1,2-dimethyl-3H-indene-4-carboxamide

7-[(3S)-3-[but-2-ynoyl(ethyl)amino]piperidin-1-yl]-6-fluoro-1,2-dimethyl-3H-indene-4-carboxamide (PubChem CID 158025825) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 7-[(3S)-3-[but-2-ynoyl(ethyl)amino]piperidin-1-yl]-6-fluoro-1,2-dimethyl-3H-indene-4-carboxamide.

Molecular Properties

Compound Name7-[(3S)-3-[but-2-ynoyl(ethyl)amino]piperidin-1-yl]-6-fluoro-1,2-dimethyl-3H-indene-4-carboxamide
PubChem CID158025825
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name7-[(3S)-3-[but-2-ynoyl(ethyl)amino]piperidin-1-yl]-6-fluoro-1,2-dimethyl-3H-indene-4-carboxamide
SMILESCC#CC(=O)N(CC)[C@H]1CCCN(c2c(F)cc(C(N)=O)c3c2C(C)=C(C)C3)C1
InChIInChI=1S/C23H28FN3O2/c1-5-8-20(28)27(6-2)16-9-7-10-26(13-16)22-19(24)12-18(23(25)29)17-11-14(3)15(4)21(17)22/h12,16H,6-7,9-11,13H2,1-4H3,(H2,25,29)/t16-/m0/s1
InChIKeyFGPBYNDCJLUHRI-INIZCTEOSA-N
XLogP3.11
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-[but-2-ynoyl(ethyl)amino]piperidin-1-yl]-6-fluoro-1,2-dimethyl-3H-indene-4-carboxamide?
The IUPAC name of 7-[(3S)-3-[but-2-ynoyl(ethyl)amino]piperidin-1-yl]-6-fluoro-1,2-dimethyl-3H-indene-4-carboxamide (CID 158025825) is 7-[(3S)-3-[but-2-ynoyl(ethyl)amino]piperidin-1-yl]-6-fluoro-1,2-dimethyl-3H-indene-4-carboxamide.
What is the SMILES notation for 7-[(3S)-3-[but-2-ynoyl(ethyl)amino]piperidin-1-yl]-6-fluoro-1,2-dimethyl-3H-indene-4-carboxamide?
The canonical SMILES for 7-[(3S)-3-[but-2-ynoyl(ethyl)amino]piperidin-1-yl]-6-fluoro-1,2-dimethyl-3H-indene-4-carboxamide is CC#CC(=O)N(CC)[C@H]1CCCN(c2c(F)cc(C(N)=O)c3c2C(C)=C(C)C3)C1.
What is the InChIKey of 7-[(3S)-3-[but-2-ynoyl(ethyl)amino]piperidin-1-yl]-6-fluoro-1,2-dimethyl-3H-indene-4-carboxamide?
The InChIKey is FGPBYNDCJLUHRI-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-5-8-20(28)27(6-2)16-9-7-10-26(13-16)22-19(24)12-18(23(25)29)17-11-14(3)15(4)21(17)22/h12,16H,6-7,9-11,13H2,1-4H3,(H2,25,29)/t16-/m0/s1.
What are the key properties of 7-[(3S)-3-[but-2-ynoyl(ethyl)amino]piperidin-1-yl]-6-fluoro-1,2-dimethyl-3H-indene-4-carboxamide?
7-[(3S)-3-[but-2-ynoyl(ethyl)amino]piperidin-1-yl]-6-fluoro-1,2-dimethyl-3H-indene-4-carboxamide has a molecular weight of 397.49 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-[but-2-ynoyl(ethyl)amino]piperidin-1-yl]-6-fluoro-1,2-dimethyl-3H-indene-4-carboxamide is sourced from PubChem (CID 158025825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).