3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride

C18H27Cl2FN4O2 — CID 173125089

IUPAC3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(NO)C(F)=Cc1ccc(N[C@@H]2CCN(C3CCCCC3)C2)nc1
InChIInChI=1S/C18H25FN4O2.2ClH/c19-16(18(24)22-25)10-13-6-7-17(20-11-13)21-14-8-9-23(12-14)15-4-2-1-3-5-15;;/h6-7,10-11,14-15,25H,1-5,8-9,12H2,(H,20,21)(H,22,24);2*1H/t14-;;/m1../s1
InChIKeyQOHCYZQNCCCXQJ-FMOMHUKBSA-N
MW421.34 g/mol
LogP3.56
Rot. Bonds5

About 3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride

3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride (PubChem CID 173125089) has the molecular formula C18H27Cl2FN4O2 and a molecular weight of 421.34 g/mol. Its IUPAC name is 3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride
PubChem CID173125089
Molecular FormulaC18H27Cl2FN4O2
Molecular Weight421.34 g/mol
Exact Mass420.15
IUPAC Name3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(NO)C(F)=Cc1ccc(N[C@@H]2CCN(C3CCCCC3)C2)nc1
InChIInChI=1S/C18H25FN4O2.2ClH/c19-16(18(24)22-25)10-13-6-7-17(20-11-13)21-14-8-9-23(12-14)15-4-2-1-3-5-15;;/h6-7,10-11,14-15,25H,1-5,8-9,12H2,(H,20,21)(H,22,24);2*1H/t14-;;/m1../s1
InChIKeyQOHCYZQNCCCXQJ-FMOMHUKBSA-N
XLogP3.56
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.56
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-cycloheptylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87636226
ethyl (Z)-3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate
CID 140500623
(Z)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide
CID 87638448
ethyl (Z)-3-[6-[[(3R)-1-cyclohexylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate
CID 140500646
(E)-3-[6-[[(3R)-1-cyclohexylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87638278
ethyl 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate
CID 90930653
(Z)-2-fluoro-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 87637083
2-fluoro-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 173124917
3-[5-chloro-6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide
CID 91591730
3-[6-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide
CID 91178498
(E)-N-hydroxy-3-[6-[[(3R)-1-(3,3,5,5-tetramethylcyclohexyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 87637327
3-[5-[[(3R)-1-cycloheptylpiperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173125101

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride?
The IUPAC name of 3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride (CID 173125089) is 3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride.
What is the SMILES notation for 3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride?
The canonical SMILES for 3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride is Cl.Cl.O=C(NO)C(F)=Cc1ccc(N[C@@H]2CCN(C3CCCCC3)C2)nc1.
What is the InChIKey of 3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride?
The InChIKey is QOHCYZQNCCCXQJ-FMOMHUKBSA-N. The full InChI is InChI=1S/C18H25FN4O2.2ClH/c19-16(18(24)22-25)10-13-6-7-17(20-11-13)21-14-8-9-23(12-14)15-4-2-1-3-5-15;;/h6-7,10-11,14-15,25H,1-5,8-9,12H2,(H,20,21)(H,22,24);2*1H/t14-;;/m1../s1.
What are the key properties of 3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride?
3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride has a molecular weight of 421.34 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride is sourced from PubChem (CID 173125089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).