3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-pyrrolidin-3-yl-2H-pyrrole-1-carboxamide

C23H25F2N3O2 — CID 10319545

IUPAC3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-pyrrolidin-3-yl-2H-pyrrole-1-carboxamide
SMILESCN(C(=O)N1CC(c2cc(F)ccc2F)=CC1(CO)c1ccccc1)C1CCNC1
InChIInChI=1S/C23H25F2N3O2/c1-27(19-9-10-26-13-19)22(30)28-14-16(20-11-18(24)7-8-21(20)25)12-23(28,15-29)17-5-3-2-4-6-17/h2-8,11-12,19,26,29H,9-10,13-15H2,1H3
InChIKeyMYXDQLRHNDNGSN-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.97
Rot. Bonds4

About 3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-pyrrolidin-3-yl-2H-pyrrole-1-carboxamide

3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-pyrrolidin-3-yl-2H-pyrrole-1-carboxamide (PubChem CID 10319545) has the molecular formula C23H25F2N3O2 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-pyrrolidin-3-yl-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-pyrrolidin-3-yl-2H-pyrrole-1-carboxamide
PubChem CID10319545
Molecular FormulaC23H25F2N3O2
Molecular Weight413.47 g/mol
Exact Mass413.19
IUPAC Name3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-pyrrolidin-3-yl-2H-pyrrole-1-carboxamide
SMILESCN(C(=O)N1CC(c2cc(F)ccc2F)=CC1(CO)c1ccccc1)C1CCNC1
InChIInChI=1S/C23H25F2N3O2/c1-27(19-9-10-26-13-19)22(30)28-14-16(20-11-18(24)7-8-21(20)25)12-23(28,15-29)17-5-3-2-4-6-17/h2-8,11-12,19,26,29H,9-10,13-15H2,1H3
InChIKeyMYXDQLRHNDNGSN-UHFFFAOYSA-N
XLogP2.97
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-5-phenyl-2H-pyrrole-1-carboxamide
CID 24905911
2-[4-[[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carbonyl]-methylamino]piperidin-1-yl]acetic acid
CID 23614723
N-[1-(2-aminoacetyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
CID 10005560
3-(2,5-difluorophenyl)-N-[1-[3-(dimethylamino)prop-1-en-2-yl]piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
CID 58638036
(5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
CID 11620067
2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide;3-(2,5-difluorophenyl)-N-[4-(2-hydroxyethyl)cyclohexyl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
CID 162210783
(5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methyl-1-oxidopiperidin-1-ium-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
CID 11677247
(5S)-N-(6-fluoro-1-methylazepan-4-yl)-3-(2-fluoro-5-methylphenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
CID 11419996
tert-butyl 3-aminocyclohexane-1-carboxylate;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-3-yl-2H-pyrrole-1-carboxamide
CID 160769651
(5S)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-5-(4-hydroxybutyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
CID 11283718
(5S)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-(hydroxymethyl)-N-methyl-5-(3-sulfanylphenyl)-2H-pyrrole-1-carboxamide
CID 11511517
(5S)-5-(3-anilinopropyl)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
CID 11319146

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-pyrrolidin-3-yl-2H-pyrrole-1-carboxamide?
The IUPAC name of 3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-pyrrolidin-3-yl-2H-pyrrole-1-carboxamide (CID 10319545) is 3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-pyrrolidin-3-yl-2H-pyrrole-1-carboxamide.
What is the SMILES notation for 3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-pyrrolidin-3-yl-2H-pyrrole-1-carboxamide?
The canonical SMILES for 3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-pyrrolidin-3-yl-2H-pyrrole-1-carboxamide is CN(C(=O)N1CC(c2cc(F)ccc2F)=CC1(CO)c1ccccc1)C1CCNC1.
What is the InChIKey of 3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-pyrrolidin-3-yl-2H-pyrrole-1-carboxamide?
The InChIKey is MYXDQLRHNDNGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O2/c1-27(19-9-10-26-13-19)22(30)28-14-16(20-11-18(24)7-8-21(20)25)12-23(28,15-29)17-5-3-2-4-6-17/h2-8,11-12,19,26,29H,9-10,13-15H2,1H3.
What are the key properties of 3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-pyrrolidin-3-yl-2H-pyrrole-1-carboxamide?
3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-pyrrolidin-3-yl-2H-pyrrole-1-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-pyrrolidin-3-yl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 10319545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).