N-[1-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(hydroxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide

C23H23FN4O4 — CID 146119231

IUPACN-[1-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(hydroxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide
SMILESO=C(Nc1cnn([C@H]2C[C@@H](CO)N(Cc3ccc4c(c3)OCO4)C2)c1)c1cccc(F)c1
InChIInChI=1S/C23H23FN4O4/c24-17-3-1-2-16(7-17)23(30)26-18-9-25-28(11-18)19-8-20(13-29)27(12-19)10-15-4-5-21-22(6-15)32-14-31-21/h1-7,9,11,19-20,29H,8,10,12-14H2,(H,26,30)/t19-,20-/m0/s1
InChIKeyKSPIYLWBJVNEFQ-PMACEKPBSA-N
MW438.46 g/mol
LogP2.81
Rot. Bonds6

About N-[1-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(hydroxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide

N-[1-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(hydroxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide (PubChem CID 146119231) has the molecular formula C23H23FN4O4 and a molecular weight of 438.46 g/mol. Its IUPAC name is N-[1-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(hydroxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(hydroxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide
PubChem CID146119231
Molecular FormulaC23H23FN4O4
Molecular Weight438.46 g/mol
Exact Mass438.17
IUPAC NameN-[1-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(hydroxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide
SMILESO=C(Nc1cnn([C@H]2C[C@@H](CO)N(Cc3ccc4c(c3)OCO4)C2)c1)c1cccc(F)c1
InChIInChI=1S/C23H23FN4O4/c24-17-3-1-2-16(7-17)23(30)26-18-9-25-28(11-18)19-8-20(13-29)27(12-19)10-15-4-5-21-22(6-15)32-14-31-21/h1-7,9,11,19-20,29H,8,10,12-14H2,(H,26,30)/t19-,20-/m0/s1
InChIKeyKSPIYLWBJVNEFQ-PMACEKPBSA-N
XLogP2.81
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
3-fluoro-N-[1-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide
CID 146119096
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-(oxan-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 71810180
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
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
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide
CID 109054904
3-N-(1,3-benzodioxol-5-yl)-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
CID 109054717
N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 19397856
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 19407437
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-fluorobenzamide
CID 26070603
3-bromo-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19336537

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(hydroxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide?
The IUPAC name of N-[1-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(hydroxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide (CID 146119231) is N-[1-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(hydroxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[1-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(hydroxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide?
The canonical SMILES for N-[1-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(hydroxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide is O=C(Nc1cnn([C@H]2C[C@@H](CO)N(Cc3ccc4c(c3)OCO4)C2)c1)c1cccc(F)c1.
What is the InChIKey of N-[1-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(hydroxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide?
The InChIKey is KSPIYLWBJVNEFQ-PMACEKPBSA-N. The full InChI is InChI=1S/C23H23FN4O4/c24-17-3-1-2-16(7-17)23(30)26-18-9-25-28(11-18)19-8-20(13-29)27(12-19)10-15-4-5-21-22(6-15)32-14-31-21/h1-7,9,11,19-20,29H,8,10,12-14H2,(H,26,30)/t19-,20-/m0/s1.
What are the key properties of N-[1-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(hydroxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide?
N-[1-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(hydroxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide has a molecular weight of 438.46 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(hydroxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide is sourced from PubChem (CID 146119231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).