(Z)-3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid

C18H24FN3O2 — CID 68963944

IUPAC(Z)-3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
SMILESO=C(O)/C(F)=C/c1ccc(N[C@@H]2CCCN(C3CCCC3)C2)nc1
InChIInChI=1S/C18H24FN3O2/c19-16(18(23)24)10-13-7-8-17(20-11-13)21-14-4-3-9-22(12-14)15-5-1-2-6-15/h7-8,10-11,14-15H,1-6,9,12H2,(H,20,21)(H,23,24)/b16-10-/t14-/m1/s1
InChIKeyBPLYAFKUBBFBBT-KWZJRMENSA-N
MW333.41 g/mol
LogP3.30
Rot. Bonds5

About (Z)-3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid

(Z)-3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid (PubChem CID 68963944) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is (Z)-3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
PubChem CID68963944
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Name(Z)-3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
SMILESO=C(O)/C(F)=C/c1ccc(N[C@@H]2CCCN(C3CCCC3)C2)nc1
InChIInChI=1S/C18H24FN3O2/c19-16(18(23)24)10-13-7-8-17(20-11-13)21-14-4-3-9-22(12-14)15-5-1-2-6-15/h7-8,10-11,14-15H,1-6,9,12H2,(H,20,21)(H,23,24)/b16-10-/t14-/m1/s1
InChIKeyBPLYAFKUBBFBBT-KWZJRMENSA-N
XLogP3.30
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

Propanamide, N-(1-methyl-2-(1-piperidinyl)ethyl)-N-2-pyridinyl-, (2E)-2-butenedioate (1:1)
CID 6433584
Esmirtazapine Maleate
CID 6451144
Pim-IN-2
CID 24811474
(2E)-3-(3-{6-[(4-aminobutyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811585
(2E)-3-(3-{6-[4-(aminomethyl)piperidin-1-yl]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811793
(2E)-3-{3-[6-(piperazin-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid
CID 24811902
(Z)-but-2-enedioic acid;6-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile
CID 16662695
(3R,4R)-1-pyridin-2-yl-4-(2,4,5-trifluorophenyl)piperidin-3-amine;2,2,2-trifluoroacetic acid
CID 49797224
2,2,2-trifluoroacetic acid;(3R,4R)-1-[5-(trifluoromethyl)-2-pyridinyl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine
CID 49797228
2,2,2-trifluoroacetic acid;(3R,4R)-1-[4-(trifluoromethyl)-2-pyridinyl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine
CID 49797229
2,2,2-trifluoroacetic acid;(3R,4R)-1-[3-(trifluoromethyl)-2-pyridinyl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine
CID 49797230
(E)-4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]but-2-enoic acid
CID 5703635

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The IUPAC name of (Z)-3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid (CID 68963944) is (Z)-3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The canonical SMILES for (Z)-3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid is O=C(O)/C(F)=C/c1ccc(N[C@@H]2CCCN(C3CCCC3)C2)nc1.
What is the InChIKey of (Z)-3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The InChIKey is BPLYAFKUBBFBBT-KWZJRMENSA-N. The full InChI is InChI=1S/C18H24FN3O2/c19-16(18(23)24)10-13-7-8-17(20-11-13)21-14-4-3-9-22(12-14)15-5-1-2-6-15/h7-8,10-11,14-15H,1-6,9,12H2,(H,20,21)(H,23,24)/b16-10-/t14-/m1/s1.
What are the key properties of (Z)-3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
(Z)-3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid has a molecular weight of 333.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 68963944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).