(Z)-2-fluoro-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride

C20H25Cl2FN4O2 — CID 87637083

IUPAC(Z)-2-fluoro-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
SMILESCc1ccc(CN2CC[C@@H](Nc3ccc(/C=C(\F)C(=O)NO)cn3)C2)cc1.Cl.Cl
InChIInChI=1S/C20H23FN4O2.2ClH/c1-14-2-4-15(5-3-14)12-25-9-8-17(13-25)23-19-7-6-16(11-22-19)10-18(21)20(26)24-27;;/h2-7,10-11,17,27H,8-9,12-13H2,1H3,(H,22,23)(H,24,26);2*1H/b18-10-;;/t17-;;/m1../s1
InChIKeyIKXHPXUVLCCTGM-VCOXWTCMSA-N
MW443.35 g/mol
LogP3.74
Rot. Bonds6

About (Z)-2-fluoro-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride

(Z)-2-fluoro-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride (PubChem CID 87637083) has the molecular formula C20H25Cl2FN4O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is (Z)-2-fluoro-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name(Z)-2-fluoro-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
PubChem CID87637083
Molecular FormulaC20H25Cl2FN4O2
Molecular Weight443.35 g/mol
Exact Mass442.13
IUPAC Name(Z)-2-fluoro-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
SMILESCc1ccc(CN2CC[C@@H](Nc3ccc(/C=C(\F)C(=O)NO)cn3)C2)cc1.Cl.Cl
InChIInChI=1S/C20H23FN4O2.2ClH/c1-14-2-4-15(5-3-14)12-25-9-8-17(13-25)23-19-7-6-16(11-22-19)10-18(21)20(26)24-27;;/h2-7,10-11,17,27H,8-9,12-13H2,1H3,(H,22,23)(H,24,26);2*1H/b18-10-;;/t17-;;/m1../s1
InChIKeyIKXHPXUVLCCTGM-VCOXWTCMSA-N
XLogP3.74
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 53.74
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

2-fluoro-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 173124917
3-[6-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide
CID 91178498
(E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68959173
(E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 87636671
N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 173124805
3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride
CID 173125089
3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride
CID 173124784
(Z)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide
CID 87638448
(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
(E)-3-[6-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87790355
(E)-3-[5-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68964812

Frequently Asked Questions

What is the IUPAC name of (Z)-2-fluoro-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride?
The IUPAC name of (Z)-2-fluoro-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride (CID 87637083) is (Z)-2-fluoro-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride.
What is the SMILES notation for (Z)-2-fluoro-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride?
The canonical SMILES for (Z)-2-fluoro-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride is Cc1ccc(CN2CC[C@@H](Nc3ccc(/C=C(\F)C(=O)NO)cn3)C2)cc1.Cl.Cl.
What is the InChIKey of (Z)-2-fluoro-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride?
The InChIKey is IKXHPXUVLCCTGM-VCOXWTCMSA-N. The full InChI is InChI=1S/C20H23FN4O2.2ClH/c1-14-2-4-15(5-3-14)12-25-9-8-17(13-25)23-19-7-6-16(11-22-19)10-18(21)20(26)24-27;;/h2-7,10-11,17,27H,8-9,12-13H2,1H3,(H,22,23)(H,24,26);2*1H/b18-10-;;/t17-;;/m1../s1.
What are the key properties of (Z)-2-fluoro-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride?
(Z)-2-fluoro-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride has a molecular weight of 443.35 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-fluoro-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride is sourced from PubChem (CID 87637083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).