(E)-3-[5-chloro-6-[[1-(3-methylbut-2-enyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid

C17H22ClN3O2 — CID 69349971

IUPAC(E)-3-[5-chloro-6-[[1-(3-methylbut-2-enyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESCC(C)=CCN1CCC(Nc2ncc(/C=C/C(=O)O)cc2Cl)C1
InChIInChI=1S/C17H22ClN3O2/c1-12(2)5-7-21-8-6-14(11-21)20-17-15(18)9-13(10-19-17)3-4-16(22)23/h3-5,9-10,14H,6-8,11H2,1-2H3,(H,19,20)(H,22,23)/b4-3+
InChIKeyHPNFGWHDICUFMZ-ONEGZZNKSA-N
MW335.84 g/mol
LogP3.29
Rot. Bonds6

About (E)-3-[5-chloro-6-[[1-(3-methylbut-2-enyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid

(E)-3-[5-chloro-6-[[1-(3-methylbut-2-enyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 69349971) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is (E)-3-[5-chloro-6-[[1-(3-methylbut-2-enyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-6-[[1-(3-methylbut-2-enyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID69349971
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name(E)-3-[5-chloro-6-[[1-(3-methylbut-2-enyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESCC(C)=CCN1CCC(Nc2ncc(/C=C/C(=O)O)cc2Cl)C1
InChIInChI=1S/C17H22ClN3O2/c1-12(2)5-7-21-8-6-14(11-21)20-17-15(18)9-13(10-19-17)3-4-16(22)23/h3-5,9-10,14H,6-8,11H2,1-2H3,(H,19,20)(H,22,23)/b4-3+
InChIKeyHPNFGWHDICUFMZ-ONEGZZNKSA-N
XLogP3.29
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[5-chloro-6-[[1-(3-methylbut-2-enyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[5-chloro-6-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173124857
3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68963293
3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91171302
3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91145604
(E)-3-[5-chloro-6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid
CID 68964760
3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68964813
3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173125197
3-[6-[(4-tert-butylcyclohexyl)amino]-5-chloro-3-pyridinyl]prop-2-enoic acid
CID 68964926
(E)-3-[5-chloro-6-[[1-(2-methylpropyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87637881
(E)-3-[5-chloro-6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87637487
3-[5-chloro-6-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91156598
(E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68965253

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-6-[[1-(3-methylbut-2-enyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-6-[[1-(3-methylbut-2-enyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid (CID 69349971) is (E)-3-[5-chloro-6-[[1-(3-methylbut-2-enyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-6-[[1-(3-methylbut-2-enyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-6-[[1-(3-methylbut-2-enyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid is CC(C)=CCN1CCC(Nc2ncc(/C=C/C(=O)O)cc2Cl)C1.
What is the InChIKey of (E)-3-[5-chloro-6-[[1-(3-methylbut-2-enyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is HPNFGWHDICUFMZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-12(2)5-7-21-8-6-14(11-21)20-17-15(18)9-13(10-19-17)3-4-16(22)23/h3-5,9-10,14H,6-8,11H2,1-2H3,(H,19,20)(H,22,23)/b4-3+.
What are the key properties of (E)-3-[5-chloro-6-[[1-(3-methylbut-2-enyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-chloro-6-[[1-(3-methylbut-2-enyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 335.84 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-6-[[1-(3-methylbut-2-enyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 69349971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).