(2S)-N-[5-[(E)-2-cyclopropylethenyl]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide

C23H26F2N4O2 — CID 163238110

IUPAC(2S)-N-[5-[(E)-2-cyclopropylethenyl]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(/C=C/C2CC2)cn1)N1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1
InChIInChI=1S/C23H26F2N4O2/c1-15(22(31)28-20-8-6-17(12-26-20)5-4-16-2-3-16)29-11-10-23(24,25)19(14-29)18-7-9-21(30)27-13-18/h4-9,12-13,15-16,19H,2-3,10-11,14H2,1H3,(H,27,30)(H,26,28,31)/b5-4+/t15-,19+/m0/s1
InChIKeyVKJDHFVMJJTFMW-IHMJFIQFSA-N
MW428.48 g/mol
LogP3.64
Rot. Bonds6

About (2S)-N-[5-[(E)-2-cyclopropylethenyl]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide

(2S)-N-[5-[(E)-2-cyclopropylethenyl]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide (PubChem CID 163238110) has the molecular formula C23H26F2N4O2 and a molecular weight of 428.48 g/mol. Its IUPAC name is (2S)-N-[5-[(E)-2-cyclopropylethenyl]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[5-[(E)-2-cyclopropylethenyl]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide
PubChem CID163238110
Molecular FormulaC23H26F2N4O2
Molecular Weight428.48 g/mol
Exact Mass428.20
IUPAC Name(2S)-N-[5-[(E)-2-cyclopropylethenyl]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(/C=C/C2CC2)cn1)N1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1
InChIInChI=1S/C23H26F2N4O2/c1-15(22(31)28-20-8-6-17(12-26-20)5-4-16-2-3-16)29-11-10-23(24,25)19(14-29)18-7-9-21(30)27-13-18/h4-9,12-13,15-16,19H,2-3,10-11,14H2,1H3,(H,27,30)(H,26,28,31)/b5-4+/t15-,19+/m0/s1
InChIKeyVKJDHFVMJJTFMW-IHMJFIQFSA-N
XLogP3.64
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[5-[(E)-2-cyclopropylethenyl]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[(E)-2-cyclopropylethenyl]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide?
The IUPAC name of (2S)-N-[5-[(E)-2-cyclopropylethenyl]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide (CID 163238110) is (2S)-N-[5-[(E)-2-cyclopropylethenyl]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[5-[(E)-2-cyclopropylethenyl]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide?
The canonical SMILES for (2S)-N-[5-[(E)-2-cyclopropylethenyl]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide is C[C@@H](C(=O)Nc1ccc(/C=C/C2CC2)cn1)N1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1.
What is the InChIKey of (2S)-N-[5-[(E)-2-cyclopropylethenyl]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide?
The InChIKey is VKJDHFVMJJTFMW-IHMJFIQFSA-N. The full InChI is InChI=1S/C23H26F2N4O2/c1-15(22(31)28-20-8-6-17(12-26-20)5-4-16-2-3-16)29-11-10-23(24,25)19(14-29)18-7-9-21(30)27-13-18/h4-9,12-13,15-16,19H,2-3,10-11,14H2,1H3,(H,27,30)(H,26,28,31)/b5-4+/t15-,19+/m0/s1.
What are the key properties of (2S)-N-[5-[(E)-2-cyclopropylethenyl]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide?
(2S)-N-[5-[(E)-2-cyclopropylethenyl]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide has a molecular weight of 428.48 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[(E)-2-cyclopropylethenyl]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide is sourced from PubChem (CID 163238110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).