MK-0731

C25H28F3N3O2 — CID 11655511

IUPAC(5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN1CC[C@@H]([C@@H](C1)F)N(C)C(=O)N2CC(=C[C@@]2(CO)C3=CC=CC=C3)C4=C(C=CC(=C4)F)F
InChIInChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1
InChIKeyMYBGWENAVMIGMM-GIFXNVAJSA-N
MW459.50 g/mol
LogP2.80
Rot. Bonds4

About MK-0731

MK-0731 (PubChem CID 11655511) has the molecular formula C25H28F3N3O2 and a molecular weight of 459.50 g/mol. Its IUPAC name is (5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound NameMK-0731
PubChem CID11655511
Molecular FormulaC25H28F3N3O2
Molecular Weight459.50 g/mol
Exact Mass459.21
IUPAC Name(5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN1CC[C@@H]([C@@H](C1)F)N(C)C(=O)N2CC(=C[C@@]2(CO)C3=CC=CC=C3)C4=C(C=CC(=C4)F)F
InChIInChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1
InChIKeyMYBGWENAVMIGMM-GIFXNVAJSA-N
XLogP2.80
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity732

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R,5R)-1,3,4-tribenzyl-5-hydroxy-hexahydropyrimidin-2-one
CID 468425
(4R,5S,6R)-1,3,4-tribenzyl-5-hydroxy-6-[(E)-2-phenylethenyl]-1,3-diazinan-2-one
CID 5327553
(2S)-4-(2,5-Difluorophenyl)-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11442529
(2S)-4-(2,5-Difluorophenyl)-N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11655513
(2S)-4-(2,5-Difluorophenyl)-2-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24905911
(2S)-4-(2,5-difluorophenyl)-N-(1-(2-fluoroethyl)piperidin-4-yl)-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24905913
(2S)-N-(1-cyclopropylpiperidin-4-yl)-4-(2,5-difluorophenyl)-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24905914
(5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide
CID 44568311
(2S)-4-(2,5-Difluorophenyl)-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 44568371
4-((2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutylamino)-4-(3-tert-butylphenyl)piperidine-1-carboxamide
CID 45486956
(2S,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N,2-dimethyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride
CID 88004098
(2R,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N,2-dimethyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride
CID 88004615

Frequently Asked Questions

What is the IUPAC name of MK-0731?
The IUPAC name of MK-0731 (CID 11655511) is (5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.
What is the SMILES notation for MK-0731?
The canonical SMILES for MK-0731 is CN1CC[C@@H]([C@@H](C1)F)N(C)C(=O)N2CC(=C[C@@]2(CO)C3=CC=CC=C3)C4=C(C=CC(=C4)F)F.
What is the InChIKey of MK-0731?
The InChIKey is MYBGWENAVMIGMM-GIFXNVAJSA-N. The full InChI is InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1.
What are the key properties of MK-0731?
MK-0731 has a molecular weight of 459.50 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for MK-0731 is sourced from PubChem (CID 11655511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).