1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone

C27H33F2N5O2 — CID 156793184

IUPAC1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2cc(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)ccn2)C(F)(F)C1
InChIInChI=1S/C27H33F2N5O2/c1-19(35)34-15-10-24(27(28,29)18-34)31-25-16-21(6-11-30-25)26(36)32-13-8-23(9-14-32)33-12-7-20-4-2-3-5-22(20)17-33/h2-6,11,16,23-24H,7-10,12-15,17-18H2,1H3,(H,30,31)
InChIKeyHVHNEZIJJLTLJH-UHFFFAOYSA-N
MW497.59 g/mol
LogP3.41
Rot. Bonds4

About 1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone

1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone (PubChem CID 156793184) has the molecular formula C27H33F2N5O2 and a molecular weight of 497.59 g/mol. Its IUPAC name is 1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone
PubChem CID156793184
Molecular FormulaC27H33F2N5O2
Molecular Weight497.59 g/mol
Exact Mass497.26
IUPAC Name1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2cc(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)ccn2)C(F)(F)C1
InChIInChI=1S/C27H33F2N5O2/c1-19(35)34-15-10-24(27(28,29)18-34)31-25-16-21(6-11-30-25)26(36)32-13-8-23(9-14-32)33-12-7-20-4-2-3-5-22(20)17-33/h2-6,11,16,23-24H,7-10,12-15,17-18H2,1H3,(H,30,31)
InChIKeyHVHNEZIJJLTLJH-UHFFFAOYSA-N
XLogP3.41
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone (CID 156793184) is 1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2cc(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)ccn2)C(F)(F)C1.
What is the InChIKey of 1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone?
The InChIKey is HVHNEZIJJLTLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N5O2/c1-19(35)34-15-10-24(27(28,29)18-34)31-25-16-21(6-11-30-25)26(36)32-13-8-23(9-14-32)33-12-7-20-4-2-3-5-22(20)17-33/h2-6,11,16,23-24H,7-10,12-15,17-18H2,1H3,(H,30,31).
What are the key properties of 1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone?
1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone has a molecular weight of 497.59 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone is sourced from PubChem (CID 156793184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).