(Z)-3-[5-chloro-6-[[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid

C13H15ClFN3O2 — CID 68962633

IUPAC(Z)-3-[5-chloro-6-[[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
SMILESO=C(O)/C(F)=C/c1cnc(N[C@@H]2CCCNC2)c(Cl)c1
InChIInChI=1S/C13H15ClFN3O2/c14-10-4-8(5-11(15)13(19)20)6-17-12(10)18-9-2-1-3-16-7-9/h4-6,9,16H,1-3,7H2,(H,17,18)(H,19,20)/b11-5-/t9-/m1/s1
InChIKeyXGKRCDCQNMLSRY-QQCYMQAYSA-N
MW299.73 g/mol
LogP2.29
Rot. Bonds4

About (Z)-3-[5-chloro-6-[[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid

(Z)-3-[5-chloro-6-[[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid (PubChem CID 68962633) has the molecular formula C13H15ClFN3O2 and a molecular weight of 299.73 g/mol. Its IUPAC name is (Z)-3-[5-chloro-6-[[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-chloro-6-[[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
PubChem CID68962633
Molecular FormulaC13H15ClFN3O2
Molecular Weight299.73 g/mol
Exact Mass299.08
IUPAC Name(Z)-3-[5-chloro-6-[[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
SMILESO=C(O)/C(F)=C/c1cnc(N[C@@H]2CCCNC2)c(Cl)c1
InChIInChI=1S/C13H15ClFN3O2/c14-10-4-8(5-11(15)13(19)20)6-17-12(10)18-9-2-1-3-16-7-9/h4-6,9,16H,1-3,7H2,(H,17,18)(H,19,20)/b11-5-/t9-/m1/s1
InChIKeyXGKRCDCQNMLSRY-QQCYMQAYSA-N
XLogP2.29
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-3-[5-chloro-6-[[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
CID 68961945
3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoroprop-2-enoic acid
CID 68960130
(Z)-3-[5-chloro-6-[[(3R)-3-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
CID 69339018
3-[5-chloro-6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide
CID 91591730
(3R)-3-[[3-chloro-5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid
CID 68966943
(E)-3-[5-chloro-6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid
CID 68964760
3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride
CID 173124784
N-(5-bromo-3-chloro-2-pyridinyl)azepan-4-amine
CID 107173501
3-[6-[(4-tert-butylcyclohexyl)amino]-5-chloro-3-pyridinyl]prop-2-enoic acid
CID 68964926
3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68963293
5-chloro-6-[[(3R)-pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
CID 146421908
3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)piperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91274458

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-chloro-6-[[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The IUPAC name of (Z)-3-[5-chloro-6-[[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid (CID 68962633) is (Z)-3-[5-chloro-6-[[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-chloro-6-[[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-chloro-6-[[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid is O=C(O)/C(F)=C/c1cnc(N[C@@H]2CCCNC2)c(Cl)c1.
What is the InChIKey of (Z)-3-[5-chloro-6-[[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The InChIKey is XGKRCDCQNMLSRY-QQCYMQAYSA-N. The full InChI is InChI=1S/C13H15ClFN3O2/c14-10-4-8(5-11(15)13(19)20)6-17-12(10)18-9-2-1-3-16-7-9/h4-6,9,16H,1-3,7H2,(H,17,18)(H,19,20)/b11-5-/t9-/m1/s1.
What are the key properties of (Z)-3-[5-chloro-6-[[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
(Z)-3-[5-chloro-6-[[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid has a molecular weight of 299.73 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-chloro-6-[[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 68962633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).