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

C27H32F3N5O2 — CID 156793173

IUPAC1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2nccc(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)c2F)C(F)(F)C1
InChIInChI=1S/C27H32F3N5O2/c1-18(36)35-15-10-23(27(29,30)17-35)32-25-24(28)22(6-11-31-25)26(37)33-13-8-21(9-14-33)34-12-7-19-4-2-3-5-20(19)16-34/h2-6,11,21,23H,7-10,12-17H2,1H3,(H,31,32)
InChIKeyZDEMZFCXEOAGPN-UHFFFAOYSA-N
MW515.58 g/mol
LogP3.55
Rot. Bonds4

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

1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone (PubChem CID 156793173) has the molecular formula C27H32F3N5O2 and a molecular weight of 515.58 g/mol. Its IUPAC name is 1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-3-fluoro-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]-3-fluoro-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone
PubChem CID156793173
Molecular FormulaC27H32F3N5O2
Molecular Weight515.58 g/mol
Exact Mass515.25
IUPAC Name1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2nccc(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)c2F)C(F)(F)C1
InChIInChI=1S/C27H32F3N5O2/c1-18(36)35-15-10-23(27(29,30)17-35)32-25-24(28)22(6-11-31-25)26(37)33-13-8-21(9-14-33)34-12-7-19-4-2-3-5-20(19)16-34/h2-6,11,21,23H,7-10,12-17H2,1H3,(H,31,32)
InChIKeyZDEMZFCXEOAGPN-UHFFFAOYSA-N
XLogP3.55
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

Gsk591
CID 117072552
[1-[(2-Amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)piperidin-1-yl]methanone
CID 44622339
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(6-methylpyridin-2-yl)nicotinamide
CID 49800159
4-fluoro-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 16278323
2-[4-(4-Pyridin-2-ylpiperazin-1-yl)butyl]-3,4-dihydroisoquinolin-1-one
CID 44582113
N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
CID 24989358
N-phenethyl-6-(4-(2-(trifluoromethyl)benzoyl)piperazin-1-yl)nicotinamide
CID 24989744
[1-[(2-Amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidin-1-yl]methanone
CID 44602971
2-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 44603096
[1-[(2-Amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone
CID 44622338
[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone
CID 44622416
[1-[(2-Amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]methanone
CID 44622418

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-3-fluoro-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]-3-fluoro-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone (CID 156793173) is 1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-3-fluoro-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]-3-fluoro-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]-3-fluoro-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2nccc(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)c2F)C(F)(F)C1.
What is the InChIKey of 1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone?
The InChIKey is ZDEMZFCXEOAGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O2/c1-18(36)35-15-10-23(27(29,30)17-35)32-25-24(28)22(6-11-31-25)26(37)33-13-8-21(9-14-33)34-12-7-19-4-2-3-5-20(19)16-34/h2-6,11,21,23H,7-10,12-17H2,1H3,(H,31,32).
What are the key properties of 1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone?
1-[4-[[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone has a molecular weight of 515.58 g/mol, XLogP of 3.55, 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]-3-fluoro-2-pyridinyl]amino]-3,3-difluoropiperidin-1-yl]ethanone is sourced from PubChem (CID 156793173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).