3-[6-[[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide

C19H19F3N4O2 — CID 91041578

IUPAC3-[6-[[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1cnc(N[C@@H]2CCN(Cc3c(F)cccc3F)C2)c(F)c1)NO
InChIInChI=1S/C19H19F3N4O2/c20-15-2-1-3-16(21)14(15)11-26-7-6-13(10-26)24-19-17(22)8-12(9-23-19)4-5-18(27)25-28/h1-5,8-9,13,28H,6-7,10-11H2,(H,23,24)(H,25,27)/t13-/m1/s1
InChIKeyQGENULHZXZVEOL-CYBMUJFWSA-N
MW392.38 g/mol
LogP2.70
Rot. Bonds6

About 3-[6-[[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide

3-[6-[[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide (PubChem CID 91041578) has the molecular formula C19H19F3N4O2 and a molecular weight of 392.38 g/mol. Its IUPAC name is 3-[6-[[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[6-[[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide
PubChem CID91041578
Molecular FormulaC19H19F3N4O2
Molecular Weight392.38 g/mol
Exact Mass392.15
IUPAC Name3-[6-[[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1cnc(N[C@@H]2CCN(Cc3c(F)cccc3F)C2)c(F)c1)NO
InChIInChI=1S/C19H19F3N4O2/c20-15-2-1-3-16(21)14(15)11-26-7-6-13(10-26)24-19-17(22)8-12(9-23-19)4-5-18(27)25-28/h1-5,8-9,13,28H,6-7,10-11H2,(H,23,24)(H,25,27)/t13-/m1/s1
InChIKeyQGENULHZXZVEOL-CYBMUJFWSA-N
XLogP2.70
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636466
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
3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173125197
(E)-3-[5-[[(3R)-1-[2-(2,6-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide
CID 135900404
(E)-3-[5-chloro-6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87637487
(E)-3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;bis(4-methylbenzenesulfonic acid)
CID 86603842
3-[5-chloro-6-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91156598
3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68960457
(E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87636921
3-[6-[(1-benzylpyrrolidin-3-yl)amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 73060716

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[6-[[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide (CID 91041578) is 3-[6-[[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[6-[[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[6-[[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide is O=C(C=Cc1cnc(N[C@@H]2CCN(Cc3c(F)cccc3F)C2)c(F)c1)NO.
What is the InChIKey of 3-[6-[[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide?
The InChIKey is QGENULHZXZVEOL-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19F3N4O2/c20-15-2-1-3-16(21)14(15)11-26-7-6-13(10-26)24-19-17(22)8-12(9-23-19)4-5-18(27)25-28/h1-5,8-9,13,28H,6-7,10-11H2,(H,23,24)(H,25,27)/t13-/m1/s1.
What are the key properties of 3-[6-[[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide?
3-[6-[[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide has a molecular weight of 392.38 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 91041578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).