3-fluoro-N-[1-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide

C23H24F2N4O2 — CID 146119096

IUPAC3-fluoro-N-[1-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide
SMILESCOC[C@@H]1C[C@H](n2cc(NC(=O)c3cccc(F)c3)cn2)CN1Cc1ccccc1F
InChIInChI=1S/C23H24F2N4O2/c1-31-15-21-10-20(14-28(21)12-17-5-2-3-8-22(17)25)29-13-19(11-26-29)27-23(30)16-6-4-7-18(24)9-16/h2-9,11,13,20-21H,10,12,14-15H2,1H3,(H,27,30)/t20-,21-/m0/s1
InChIKeyWZRRKVHLSBKHRC-SFTDATJTSA-N
MW426.47 g/mol
LogP3.88
Rot. Bonds7

About 3-fluoro-N-[1-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide

3-fluoro-N-[1-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide (PubChem CID 146119096) has the molecular formula C23H24F2N4O2 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-fluoro-N-[1-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[1-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide
PubChem CID146119096
Molecular FormulaC23H24F2N4O2
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name3-fluoro-N-[1-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide
SMILESCOC[C@@H]1C[C@H](n2cc(NC(=O)c3cccc(F)c3)cn2)CN1Cc1ccccc1F
InChIInChI=1S/C23H24F2N4O2/c1-31-15-21-10-20(14-28(21)12-17-5-2-3-8-22(17)25)29-13-19(11-26-29)27-23(30)16-6-4-7-18(24)9-16/h2-9,11,13,20-21H,10,12,14-15H2,1H3,(H,27,30)/t20-,21-/m0/s1
InChIKeyWZRRKVHLSBKHRC-SFTDATJTSA-N
XLogP3.88
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[1-[(3S,5S)-1-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide
CID 146119095
N-[1-[(3S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide
CID 146119359
N-[1-[(3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]methanesulfonamide
CID 146119122
N-[1-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(hydroxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide
CID 146119231
N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide
CID 146119367
N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide
CID 146119363
3-fluoro-N-[1-(methoxymethyl)pyrazol-4-yl]benzamide
CID 19410971
3-(dimethylamino)-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 35590668
(2S,4S)-4-[4-(cyclopropanecarbonylamino)pyrazol-1-yl]-N-(4-fluorophenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide
CID 146118972
N-[1-[(3S,5S)-5-(methoxymethyl)-1-(oxan-4-yl)pyrrolidin-3-yl]pyrazol-4-yl]acetamide
CID 146118992
(2S,4S)-4-[4-(methanesulfonamido)pyrazol-1-yl]-2-(methoxymethyl)-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 146118989
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-2,4-dimethoxybenzamide
CID 19399965

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide?
The IUPAC name of 3-fluoro-N-[1-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide (CID 146119096) is 3-fluoro-N-[1-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[1-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[1-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide is COC[C@@H]1C[C@H](n2cc(NC(=O)c3cccc(F)c3)cn2)CN1Cc1ccccc1F.
What is the InChIKey of 3-fluoro-N-[1-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide?
The InChIKey is WZRRKVHLSBKHRC-SFTDATJTSA-N. The full InChI is InChI=1S/C23H24F2N4O2/c1-31-15-21-10-20(14-28(21)12-17-5-2-3-8-22(17)25)29-13-19(11-26-29)27-23(30)16-6-4-7-18(24)9-16/h2-9,11,13,20-21H,10,12,14-15H2,1H3,(H,27,30)/t20-,21-/m0/s1.
What are the key properties of 3-fluoro-N-[1-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide?
3-fluoro-N-[1-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide has a molecular weight of 426.47 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 146119096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).