5-[(2R,6S)-4-[[1-[2-(difluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one

C24H25F2N5O2 — CID 137350966

IUPAC5-[(2R,6S)-4-[[1-[2-(difluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H]2CN(Cc3cnn(-c4ccnc(C(F)F)c4)c3)C[C@H](C)N2)ccc2c1COC2=O
InChIInChI=1S/C24H25F2N5O2/c1-14-9-30(10-16-8-28-31(11-16)17-5-6-27-21(7-17)23(25)26)12-22(29-14)18-3-4-19-20(15(18)2)13-33-24(19)32/h3-8,11,14,22-23,29H,9-10,12-13H2,1-2H3/t14-,22-/m0/s1
InChIKeyMPFYGDZPNNWKPK-FPTDNZKUSA-N
MW453.49 g/mol
LogP3.72
Rot. Bonds5

About 5-[(2R,6S)-4-[[1-[2-(difluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one

5-[(2R,6S)-4-[[1-[2-(difluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 137350966) has the molecular formula C24H25F2N5O2 and a molecular weight of 453.49 g/mol. Its IUPAC name is 5-[(2R,6S)-4-[[1-[2-(difluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(2R,6S)-4-[[1-[2-(difluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID137350966
Molecular FormulaC24H25F2N5O2
Molecular Weight453.49 g/mol
Exact Mass453.20
IUPAC Name5-[(2R,6S)-4-[[1-[2-(difluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H]2CN(Cc3cnn(-c4ccnc(C(F)F)c4)c3)C[C@H](C)N2)ccc2c1COC2=O
InChIInChI=1S/C24H25F2N5O2/c1-14-9-30(10-16-8-28-31(11-16)17-5-6-27-21(7-17)23(25)26)12-22(29-14)18-3-4-19-20(15(18)2)13-33-24(19)32/h3-8,11,14,22-23,29H,9-10,12-13H2,1-2H3/t14-,22-/m0/s1
InChIKeyMPFYGDZPNNWKPK-FPTDNZKUSA-N
XLogP3.72
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(2R,6S)-4-[[1-[2-(difluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one with MolForge

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Related Compounds

US10501449, Example 83-I
CID 137351107
Methyl 4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoate
CID 11508699
2-fluoro-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile
CID 91810383
US10501449, Example 244-II
CID 137351184
US10501449, Example 2-I
CID 137351580
1-[6-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile
CID 155529339
US9828369, Example 8
CID 118928823
Methyl 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]benzoate
CID 72546772
US10501449, Example 22-I
CID 137350605
4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-5-oxopiperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile
CID 137350964
4-methyl-6-[4-[[2-methyl-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile
CID 137351102
6-[4-[[(3R,5R)-3-(hydroxymethyl)-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 137351263

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6S)-4-[[1-[2-(difluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(2R,6S)-4-[[1-[2-(difluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one (CID 137350966) is 5-[(2R,6S)-4-[[1-[2-(difluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(2R,6S)-4-[[1-[2-(difluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(2R,6S)-4-[[1-[2-(difluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H]2CN(Cc3cnn(-c4ccnc(C(F)F)c4)c3)C[C@H](C)N2)ccc2c1COC2=O.
What is the InChIKey of 5-[(2R,6S)-4-[[1-[2-(difluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is MPFYGDZPNNWKPK-FPTDNZKUSA-N. The full InChI is InChI=1S/C24H25F2N5O2/c1-14-9-30(10-16-8-28-31(11-16)17-5-6-27-21(7-17)23(25)26)12-22(29-14)18-3-4-19-20(15(18)2)13-33-24(19)32/h3-8,11,14,22-23,29H,9-10,12-13H2,1-2H3/t14-,22-/m0/s1.
What are the key properties of 5-[(2R,6S)-4-[[1-[2-(difluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
5-[(2R,6S)-4-[[1-[2-(difluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 453.49 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6S)-4-[[1-[2-(difluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 137350966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).