3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoroprop-2-enoic acid

C19H19ClFN3O2 — CID 68960130

IUPAC3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoroprop-2-enoic acid
SMILESO=C(O)C(F)=Cc1cnc(N[C@@H]2CCN(Cc3ccccc3)C2)c(Cl)c1
InChIInChI=1S/C19H19ClFN3O2/c20-16-8-14(9-17(21)19(25)26)10-22-18(16)23-15-6-7-24(12-15)11-13-4-2-1-3-5-13/h1-5,8-10,15H,6-7,11-12H2,(H,22,23)(H,25,26)/t15-/m1/s1
InChIKeyUXDNPUCVKVMIFF-OAHLLOKOSA-N
MW375.83 g/mol
LogP3.82
Rot. Bonds6

About 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoroprop-2-enoic acid

3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoroprop-2-enoic acid (PubChem CID 68960130) has the molecular formula C19H19ClFN3O2 and a molecular weight of 375.83 g/mol. Its IUPAC name is 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoroprop-2-enoic acid
PubChem CID68960130
Molecular FormulaC19H19ClFN3O2
Molecular Weight375.83 g/mol
Exact Mass375.11
IUPAC Name3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoroprop-2-enoic acid
SMILESO=C(O)C(F)=Cc1cnc(N[C@@H]2CCN(Cc3ccccc3)C2)c(Cl)c1
InChIInChI=1S/C19H19ClFN3O2/c20-16-8-14(9-17(21)19(25)26)10-22-18(16)23-15-6-7-24(12-15)11-13-4-2-1-3-5-13/h1-5,8-10,15H,6-7,11-12H2,(H,22,23)(H,25,26)/t15-/m1/s1
InChIKeyUXDNPUCVKVMIFF-OAHLLOKOSA-N
XLogP3.82
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoroprop-2-enoic acid with MolForge

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Related Compounds

3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride
CID 173124784
3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91171302
(Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
CID 68961945
2-N-(1-benzylpyrrolidin-3-yl)-3-chloropyridine-2,5-diamine
CID 130558164
(Z)-3-[5-chloro-6-[[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
CID 68962633
3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91145604
3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173125197
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
N-(1-benzylpiperidin-3-yl)-5-chloropyrimidin-4-amine
CID 105369461
ethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate
CID 86603664
(E)-3-[5-chloro-6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87637487

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoroprop-2-enoic acid (CID 68960130) is 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The canonical SMILES for 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoroprop-2-enoic acid is O=C(O)C(F)=Cc1cnc(N[C@@H]2CCN(Cc3ccccc3)C2)c(Cl)c1.
What is the InChIKey of 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The InChIKey is UXDNPUCVKVMIFF-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H19ClFN3O2/c20-16-8-14(9-17(21)19(25)26)10-22-18(16)23-15-6-7-24(12-15)11-13-4-2-1-3-5-13/h1-5,8-10,15H,6-7,11-12H2,(H,22,23)(H,25,26)/t15-/m1/s1.
What are the key properties of 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoroprop-2-enoic acid?
3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoroprop-2-enoic acid has a molecular weight of 375.83 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 68960130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).