6-[(1R,3S)-3-[4-[6-[amino-[[(Z)-1-fluoroprop-1-enyl]-methylamino]methyl]-3-pyridinyl]piperazin-1-yl]cyclopentyl]-3-ethyl-1H-pyridin-2-one

C26H37FN6O — CID 176560393

IUPAC6-[(1R,3S)-3-[4-[6-[amino-[[(Z)-1-fluoroprop-1-enyl]-methylamino]methyl]-3-pyridinyl]piperazin-1-yl]cyclopentyl]-3-ethyl-1H-pyridin-2-one
SMILESC/C=C(\F)N(C)C(N)c1ccc(N2CCN([C@H]3CC[C@@H](c4ccc(CC)c(=O)[nH]4)C3)CC2)cn1
InChIInChI=1S/C26H37FN6O/c1-4-18-7-10-22(30-26(18)34)19-6-8-20(16-19)32-12-14-33(15-13-32)21-9-11-23(29-17-21)25(28)31(3)24(27)5-2/h5,7,9-11,17,19-20,25H,4,6,8,12-16,28H2,1-3H3,(H,30,34)/b24-5+/t19-,20+,25?/m1/s1
InChIKeyUQLKGNXLTGPBBM-INVYYUDESA-N
MW468.62 g/mol
LogP3.51
Rot. Bonds7

About 6-[(1R,3S)-3-[4-[6-[amino-[[(Z)-1-fluoroprop-1-enyl]-methylamino]methyl]-3-pyridinyl]piperazin-1-yl]cyclopentyl]-3-ethyl-1H-pyridin-2-one

6-[(1R,3S)-3-[4-[6-[amino-[[(Z)-1-fluoroprop-1-enyl]-methylamino]methyl]-3-pyridinyl]piperazin-1-yl]cyclopentyl]-3-ethyl-1H-pyridin-2-one (PubChem CID 176560393) has the molecular formula C26H37FN6O and a molecular weight of 468.62 g/mol. Its IUPAC name is 6-[(1R,3S)-3-[4-[6-[amino-[[(Z)-1-fluoroprop-1-enyl]-methylamino]methyl]-3-pyridinyl]piperazin-1-yl]cyclopentyl]-3-ethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[(1R,3S)-3-[4-[6-[amino-[[(Z)-1-fluoroprop-1-enyl]-methylamino]methyl]-3-pyridinyl]piperazin-1-yl]cyclopentyl]-3-ethyl-1H-pyridin-2-one
PubChem CID176560393
Molecular FormulaC26H37FN6O
Molecular Weight468.62 g/mol
Exact Mass468.30
IUPAC Name6-[(1R,3S)-3-[4-[6-[amino-[[(Z)-1-fluoroprop-1-enyl]-methylamino]methyl]-3-pyridinyl]piperazin-1-yl]cyclopentyl]-3-ethyl-1H-pyridin-2-one
SMILESC/C=C(\F)N(C)C(N)c1ccc(N2CCN([C@H]3CC[C@@H](c4ccc(CC)c(=O)[nH]4)C3)CC2)cn1
InChIInChI=1S/C26H37FN6O/c1-4-18-7-10-22(30-26(18)34)19-6-8-20(16-19)32-12-14-33(15-13-32)21-9-11-23(29-17-21)25(28)31(3)24(27)5-2/h5,7,9-11,17,19-20,25H,4,6,8,12-16,28H2,1-3H3,(H,30,34)/b24-5+/t19-,20+,25?/m1/s1
InChIKeyUQLKGNXLTGPBBM-INVYYUDESA-N
XLogP3.51
TPSA81.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 6-[(1R,3S)-3-[4-[6-[amino-[[(Z)-1-fluoroprop-1-enyl]-methylamino]methyl]-3-pyridinyl]piperazin-1-yl]cyclopentyl]-3-ethyl-1H-pyridin-2-one with MolForge

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Related Compounds

5-[4-[(1S,3R)-3-(5-ethyl-6-oxo-1H-pyridin-2-yl)cyclopentyl]piperazin-1-yl]-N-(2-fluoroethyl)pyridine-2-carboxamide
CID 176560476
3-ethyl-6-[(1R,3S)-3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]cyclopentyl]-1H-pyridin-2-one
CID 176560435
5-[4-[3-(5-ethyl-6-oxo-1H-pyridin-2-yl)cyclopentyl]piperazin-1-yl]-N-(oxetan-3-yl)pyridine-2-carboxamide
CID 176560553
3-ethyl-6-[(1R,3R)-3-[4-[5-[(methylideneamino)methyl]pyrimidin-2-yl]piperazin-1-yl]cyclopentyl]-1H-pyridin-2-one
CID 176560639
N-ethyl-5-[4-[(1S,3R)-3-(5-ethyl-6-oxo-1H-pyridin-2-yl)cyclopentyl]piperazin-1-yl]-6-fluoropyridine-2-carboxamide
CID 176560384
6-chloro-5-[4-[(1S,3R)-3-(5-ethyl-6-oxo-1H-pyridin-2-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 176560429
5-[4-[3-(5-ethyl-6-oxo-1H-pyrazin-2-yl)cyclopentyl]piperazin-1-yl]-N-(oxetan-3-yl)pyridine-2-carboxamide
CID 176560627
(1R)-1-[5-(4-cyclopropylpiperazin-1-yl)-2-pyridinyl]ethanamine
CID 83122006
N-methyl-5-[4-[(1R,3R)-3-(5-oxo-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-7-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide
CID 176964547
5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide
CID 176964834
(1R)-1-[5-(4-cyclopentylpiperazin-1-yl)-2-pyridinyl]propan-1-ol
CID 103938687
5-[2-[1-[(1R,3R)-3-(5-ethyl-6-oxo-1H-pyridin-2-yl)cyclopentyl]piperidin-4-yl]ethyl]-N,6-dimethylpyridine-2-carboxamide
CID 176560723

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,3S)-3-[4-[6-[amino-[[(Z)-1-fluoroprop-1-enyl]-methylamino]methyl]-3-pyridinyl]piperazin-1-yl]cyclopentyl]-3-ethyl-1H-pyridin-2-one?
The IUPAC name of 6-[(1R,3S)-3-[4-[6-[amino-[[(Z)-1-fluoroprop-1-enyl]-methylamino]methyl]-3-pyridinyl]piperazin-1-yl]cyclopentyl]-3-ethyl-1H-pyridin-2-one (CID 176560393) is 6-[(1R,3S)-3-[4-[6-[amino-[[(Z)-1-fluoroprop-1-enyl]-methylamino]methyl]-3-pyridinyl]piperazin-1-yl]cyclopentyl]-3-ethyl-1H-pyridin-2-one.
What is the SMILES notation for 6-[(1R,3S)-3-[4-[6-[amino-[[(Z)-1-fluoroprop-1-enyl]-methylamino]methyl]-3-pyridinyl]piperazin-1-yl]cyclopentyl]-3-ethyl-1H-pyridin-2-one?
The canonical SMILES for 6-[(1R,3S)-3-[4-[6-[amino-[[(Z)-1-fluoroprop-1-enyl]-methylamino]methyl]-3-pyridinyl]piperazin-1-yl]cyclopentyl]-3-ethyl-1H-pyridin-2-one is C/C=C(\F)N(C)C(N)c1ccc(N2CCN([C@H]3CC[C@@H](c4ccc(CC)c(=O)[nH]4)C3)CC2)cn1.
What is the InChIKey of 6-[(1R,3S)-3-[4-[6-[amino-[[(Z)-1-fluoroprop-1-enyl]-methylamino]methyl]-3-pyridinyl]piperazin-1-yl]cyclopentyl]-3-ethyl-1H-pyridin-2-one?
The InChIKey is UQLKGNXLTGPBBM-INVYYUDESA-N. The full InChI is InChI=1S/C26H37FN6O/c1-4-18-7-10-22(30-26(18)34)19-6-8-20(16-19)32-12-14-33(15-13-32)21-9-11-23(29-17-21)25(28)31(3)24(27)5-2/h5,7,9-11,17,19-20,25H,4,6,8,12-16,28H2,1-3H3,(H,30,34)/b24-5+/t19-,20+,25?/m1/s1.
What are the key properties of 6-[(1R,3S)-3-[4-[6-[amino-[[(Z)-1-fluoroprop-1-enyl]-methylamino]methyl]-3-pyridinyl]piperazin-1-yl]cyclopentyl]-3-ethyl-1H-pyridin-2-one?
6-[(1R,3S)-3-[4-[6-[amino-[[(Z)-1-fluoroprop-1-enyl]-methylamino]methyl]-3-pyridinyl]piperazin-1-yl]cyclopentyl]-3-ethyl-1H-pyridin-2-one has a molecular weight of 468.62 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,3S)-3-[4-[6-[amino-[[(Z)-1-fluoroprop-1-enyl]-methylamino]methyl]-3-pyridinyl]piperazin-1-yl]cyclopentyl]-3-ethyl-1H-pyridin-2-one is sourced from PubChem (CID 176560393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).