(E)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid

C20H28FN3O2 — CID 68964917

IUPAC(E)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
SMILESO=C(O)/C(F)=C\c1ccc(N[C@@H]2CCCN(CC3CCCCC3)C2)nc1
InChIInChI=1S/C20H28FN3O2/c21-18(20(25)26)11-16-8-9-19(22-12-16)23-17-7-4-10-24(14-17)13-15-5-2-1-3-6-15/h8-9,11-12,15,17H,1-7,10,13-14H2,(H,22,23)(H,25,26)/b18-11+/t17-/m1/s1
InChIKeyXWVYKXXQXXJCDI-AUUUKSDWSA-N
MW361.46 g/mol
LogP3.93
Rot. Bonds6

About (E)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid

(E)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid (PubChem CID 68964917) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is (E)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
PubChem CID68964917
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Name(E)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
SMILESO=C(O)/C(F)=C\c1ccc(N[C@@H]2CCCN(CC3CCCCC3)C2)nc1
InChIInChI=1S/C20H28FN3O2/c21-18(20(25)26)11-16-8-9-19(22-12-16)23-17-7-4-10-24(14-17)13-15-5-2-1-3-6-15/h8-9,11-12,15,17H,1-7,10,13-14H2,(H,22,23)(H,25,26)/b18-11+/t17-/m1/s1
InChIKeyXWVYKXXQXXJCDI-AUUUKSDWSA-N
XLogP3.93
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid with MolForge

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Related Compounds

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CID 6451144
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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-{[3-(dimethylamino)propyl]amino}pyrazin-2-yl)phenyl]prop-2-enoic acid
CID 24811587
(2E)-3-(3-{6-[(2-aminoethyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811590
(2E)-3-(3-{6-[(3-aminopropyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811592
(2E)-3-(3-{6-[(3-methoxypropyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811691
(2E)-3-(3-{6-[(3-hydroxypropyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811692
(2E)-3-(3-{6-[4-(aminomethyl)piperidin-1-yl]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811793
(2E)-3-{3-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid
CID 24811797
(2E)-3-{3-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid
CID 24811798

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The IUPAC name of (E)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid (CID 68964917) is (E)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid is O=C(O)/C(F)=C\c1ccc(N[C@@H]2CCCN(CC3CCCCC3)C2)nc1.
What is the InChIKey of (E)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The InChIKey is XWVYKXXQXXJCDI-AUUUKSDWSA-N. The full InChI is InChI=1S/C20H28FN3O2/c21-18(20(25)26)11-16-8-9-19(22-12-16)23-17-7-4-10-24(14-17)13-15-5-2-1-3-6-15/h8-9,11-12,15,17H,1-7,10,13-14H2,(H,22,23)(H,25,26)/b18-11+/t17-/m1/s1.
What are the key properties of (E)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
(E)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid has a molecular weight of 361.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 68964917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).