3-fluoro-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide

C24H22FN3O4 — CID 164616955

IUPAC3-fluoro-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1)c1cccc(F)c1
InChIInChI=1S/C24H22FN3O4/c25-17-3-1-2-16(10-17)24(30)27-18-6-9-28(13-18)23(15-4-7-26-8-5-15)19-11-21-22(12-20(19)29)32-14-31-21/h1-5,7-8,10-12,18,23,29H,6,9,13-14H2,(H,27,30)/t18-,23?/m1/s1
InChIKeyOOHSQQBXCQXGNM-FKSKYRLFSA-N
MW435.46 g/mol
LogP3.25
Rot. Bonds5

About 3-fluoro-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide

3-fluoro-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide (PubChem CID 164616955) has the molecular formula C24H22FN3O4 and a molecular weight of 435.46 g/mol. Its IUPAC name is 3-fluoro-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide
PubChem CID164616955
Molecular FormulaC24H22FN3O4
Molecular Weight435.46 g/mol
Exact Mass435.16
IUPAC Name3-fluoro-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1)c1cccc(F)c1
InChIInChI=1S/C24H22FN3O4/c25-17-3-1-2-16(10-17)24(30)27-18-6-9-28(13-18)23(15-4-7-26-8-5-15)19-11-21-22(12-20(19)29)32-14-31-21/h1-5,7-8,10-12,18,23,29H,6,9,13-14H2,(H,27,30)/t18-,23?/m1/s1
InChIKeyOOHSQQBXCQXGNM-FKSKYRLFSA-N
XLogP3.25
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(6-hydroxy-1,3-benzodioxol-5-yl)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate
CID 164627098
tert-butyl N-[(3R)-1-[(2-hydroxy-4-methoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate
CID 164615241
6-[(S)-(4-fluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
CID 92857334
3-fluoro-N-(1-prop-2-enylpiperidin-4-yl)benzamide
CID 91938316
N-[1-(cyanomethyl)piperidin-4-yl]-3-fluorobenzamide
CID 63625901
N-(1-propan-2-ylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide
CID 51194544
3-fluoro-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzamide
CID 108557444
N-(1-ethylsulfonylpiperidin-4-yl)-3-fluorobenzamide
CID 110823002
3-(dimethylamino)-N-[(3R)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]benzamide
CID 96997991
3-fluoro-N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 99741564
6-[(3,5-difluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
CID 2795633
N-(4-aminocyclohexyl)-3-fluorobenzamide
CID 43653117

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 3-fluoro-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide (CID 164616955) is 3-fluoro-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide is O=C(N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide?
The InChIKey is OOHSQQBXCQXGNM-FKSKYRLFSA-N. The full InChI is InChI=1S/C24H22FN3O4/c25-17-3-1-2-16(10-17)24(30)27-18-6-9-28(13-18)23(15-4-7-26-8-5-15)19-11-21-22(12-20(19)29)32-14-31-21/h1-5,7-8,10-12,18,23,29H,6,9,13-14H2,(H,27,30)/t18-,23?/m1/s1.
What are the key properties of 3-fluoro-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide?
3-fluoro-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide has a molecular weight of 435.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 164616955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).