1-[5-[4-ethyl-3-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazol-1-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine

C27H36FN5 — CID 178156800

IUPAC1-[5-[4-ethyl-3-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazol-1-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine
SMILESC=C/C=C\C(=C(C)C)c1nn(-c2ccc(N3CCC(NC4CC(F)C4)CC3)nc2)cc1CC
InChIInChI=1S/C27H36FN5/c1-5-7-8-25(19(3)4)27-20(6-2)18-33(31-27)24-9-10-26(29-17-24)32-13-11-22(12-14-32)30-23-15-21(28)16-23/h5,7-10,17-18,21-23,30H,1,6,11-16H2,2-4H3/b8-7-
InChIKeyMEOWPFPNQPAEJS-FPLPWBNLSA-N
MW449.62 g/mol
LogP5.42
Rot. Bonds8

About 1-[5-[4-ethyl-3-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazol-1-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine

1-[5-[4-ethyl-3-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazol-1-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine (PubChem CID 178156800) has the molecular formula C27H36FN5 and a molecular weight of 449.62 g/mol. Its IUPAC name is 1-[5-[4-ethyl-3-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazol-1-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine.

Molecular Properties

Compound Name1-[5-[4-ethyl-3-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazol-1-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine
PubChem CID178156800
Molecular FormulaC27H36FN5
Molecular Weight449.62 g/mol
Exact Mass449.30
IUPAC Name1-[5-[4-ethyl-3-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazol-1-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine
SMILESC=C/C=C\C(=C(C)C)c1nn(-c2ccc(N3CCC(NC4CC(F)C4)CC3)nc2)cc1CC
InChIInChI=1S/C27H36FN5/c1-5-7-8-25(19(3)4)27-20(6-2)18-33(31-27)24-9-10-26(29-17-24)32-13-11-22(12-14-32)30-23-15-21(28)16-23/h5,7-10,17-18,21-23,30H,1,6,11-16H2,2-4H3/b8-7-
InChIKeyMEOWPFPNQPAEJS-FPLPWBNLSA-N
XLogP5.42
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[5-[4-ethyl-3-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazol-1-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine with MolForge

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Related Compounds

1-[5-[7-ethenyl-6-(methylideneamino)-4H-pyrano[4,3-c]pyrazol-2-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine
CID 178157251
1-[6-[4-ethyl-3-[(3E)-penta-1,3-dien-3-yl]pyrazol-1-yl]-3-pyridinyl]-N-methyl-N-(oxetan-3-yl)piperidin-4-amine
CID 178157126
8-[(1Z)-buta-1,3-dienyl]-2-[6-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-cyclohepta[c]pyrazole
CID 178157037
N-(3-fluorocyclobutyl)-N-methyl-1-[6-(4-methyl-3-prop-1-en-2-ylpyrazol-1-yl)-3-pyridinyl]piperidin-4-amine
CID 178157089
2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-6H-pyrrolo[3,4-c]pyrazol-4-one
CID 168786987
1-(5-tert-butyl-2-pyridinyl)-N-ethylpiperidin-4-amine
CID 107874233
7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrano[4,3-c]pyrazole
CID 178157160
1-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-N-(oxetan-3-yl)piperidin-4-amine
CID 172595362
2-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-7-ethenyl-4H-pyrano[4,3-c]pyrazol-6-amine;fluorocyclobutane
CID 178157079
[6-(4-propylpiperidin-1-yl)-3-pyridinyl]methanol
CID 62205775
1-(5-tert-butyl-2-pyridinyl)-N-propylpiperidin-4-amine
CID 107874234
ethyl N-[2-oxo-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethyl]carbamate
CID 47070407

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-ethyl-3-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazol-1-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine?
The IUPAC name of 1-[5-[4-ethyl-3-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazol-1-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine (CID 178156800) is 1-[5-[4-ethyl-3-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazol-1-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine.
What is the SMILES notation for 1-[5-[4-ethyl-3-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazol-1-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine?
The canonical SMILES for 1-[5-[4-ethyl-3-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazol-1-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine is C=C/C=C\C(=C(C)C)c1nn(-c2ccc(N3CCC(NC4CC(F)C4)CC3)nc2)cc1CC.
What is the InChIKey of 1-[5-[4-ethyl-3-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazol-1-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine?
The InChIKey is MEOWPFPNQPAEJS-FPLPWBNLSA-N. The full InChI is InChI=1S/C27H36FN5/c1-5-7-8-25(19(3)4)27-20(6-2)18-33(31-27)24-9-10-26(29-17-24)32-13-11-22(12-14-32)30-23-15-21(28)16-23/h5,7-10,17-18,21-23,30H,1,6,11-16H2,2-4H3/b8-7-.
What are the key properties of 1-[5-[4-ethyl-3-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazol-1-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine?
1-[5-[4-ethyl-3-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazol-1-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine has a molecular weight of 449.62 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-ethyl-3-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazol-1-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine is sourced from PubChem (CID 178156800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).