3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid

C17H20FN5O2 — CID 68960457

IUPAC3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(N[C@@H]2CCN(CCn3cccn3)C2)c(F)c1
InChIInChI=1S/C17H20FN5O2/c18-15-10-13(2-3-16(24)25)11-19-17(15)21-14-4-7-22(12-14)8-9-23-6-1-5-20-23/h1-3,5-6,10-11,14H,4,7-9,12H2,(H,19,21)(H,24,25)/t14-/m1/s1
InChIKeyZNQYNDPMHIZDCT-CQSZACIVSA-N
MW345.38 g/mol
LogP1.70
Rot. Bonds7

About 3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid

3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 68960457) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID68960457
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Name3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(N[C@@H]2CCN(CCn3cccn3)C2)c(F)c1
InChIInChI=1S/C17H20FN5O2/c18-15-10-13(2-3-16(24)25)11-19-17(15)21-14-4-7-22(12-14)8-9-23-6-1-5-20-23/h1-3,5-6,10-11,14H,4,7-9,12H2,(H,19,21)(H,24,25)/t14-/m1/s1
InChIKeyZNQYNDPMHIZDCT-CQSZACIVSA-N
XLogP1.70
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636466
3-[6-[[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91041578
(E)-3-[6-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87637032
(E)-3-[5-chloro-6-[[1-(3-methylbut-2-enyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 69349971
(E)-3-[5-fluoro-6-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87636745
3-[5-[[(3R)-1-[2-(2,6-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128738
3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68963293
ethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate
CID 86603664
3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91171302
3-[5-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68962577
ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-fluoropyridine-3-carboxylate
CID 68963376
3-[6-(2-pyrazol-1-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978837

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid (CID 68960457) is 3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1cnc(N[C@@H]2CCN(CCn3cccn3)C2)c(F)c1.
What is the InChIKey of 3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is ZNQYNDPMHIZDCT-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20FN5O2/c18-15-10-13(2-3-16(24)25)11-19-17(15)21-14-4-7-22(12-14)8-9-23-6-1-5-20-23/h1-3,5-6,10-11,14H,4,7-9,12H2,(H,19,21)(H,24,25)/t14-/m1/s1.
What are the key properties of 3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid?
3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 345.38 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68960457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).