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

C29H36F2N4O2 — CID 58638036

IUPAC3-(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
SMILESC=C(CN(C)C)N1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=CC2(CO)c2ccccc2)CC1
InChIInChI=1S/C29H36F2N4O2/c1-21(18-32(2)3)34-14-12-25(13-15-34)33(4)28(37)35-19-22(26-16-24(30)10-11-27(26)31)17-29(35,20-36)23-8-6-5-7-9-23/h5-11,16-17,25,36H,1,12-15,18-20H2,2-4H3
InChIKeyPASLEPCPKULPPL-UHFFFAOYSA-N
MW510.63 g/mol
LogP4.14
Rot. Bonds7

About 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

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 (PubChem CID 58638036) has the molecular formula C29H36F2N4O2 and a molecular weight of 510.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID58638036
Molecular FormulaC29H36F2N4O2
Molecular Weight510.63 g/mol
Exact Mass510.28
IUPAC Name3-(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
SMILESC=C(CN(C)C)N1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=CC2(CO)c2ccccc2)CC1
InChIInChI=1S/C29H36F2N4O2/c1-21(18-32(2)3)34-14-12-25(13-15-34)33(4)28(37)35-19-22(26-16-24(30)10-11-27(26)31)17-29(35,20-36)23-8-6-5-7-9-23/h5-11,16-17,25,36H,1,12-15,18-20H2,2-4H3
InChIKeyPASLEPCPKULPPL-UHFFFAOYSA-N
XLogP4.14
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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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
N-[1-(2-aminoacetyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
CID 10005560
2-[4-[[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carbonyl]-methylamino]piperidin-1-yl]acetic acid
CID 23614723
3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-pyrrolidin-3-yl-2H-pyrrole-1-carboxamide
CID 10319545
(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
3-(2-fluorophenyl)-5-(hydroxymethyl)-N-methyl-N-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-5-phenyl-2H-pyrrole-1-carboxamide
CID 23614739
(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
(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
5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide
CID 10430188
(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-(aminomethyl)-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carboxylic acid
CID 10359259

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CN(C)C)N1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=CC2(CO)c2ccccc2)CC1.
What is the InChIKey of 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?
The InChIKey is PASLEPCPKULPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N4O2/c1-21(18-32(2)3)34-14-12-25(13-15-34)33(4)28(37)35-19-22(26-16-24(30)10-11-27(26)31)17-29(35,20-36)23-8-6-5-7-9-23/h5-11,16-17,25,36H,1,12-15,18-20H2,2-4H3.
What are the key properties of 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?
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 has a molecular weight of 510.63 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58638036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).