4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-[(2S)-2-formyl-2-methylbut-3-ynyl]benzonitrile

C23H23F2N5O4S — CID 177048959

IUPAC4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-[(2S)-2-formyl-2-methylbut-3-ynyl]benzonitrile
SMILESC#C[C@@](C)(C=O)Cc1cc(S(=O)(=O)N2CCC(Nc3ncc(OC(F)F)cn3)CC2)ccc1C#N
InChIInChI=1S/C23H23F2N5O4S/c1-3-23(2,15-31)11-17-10-20(5-4-16(17)12-26)35(32,33)30-8-6-18(7-9-30)29-22-27-13-19(14-28-22)34-21(24)25/h1,4-5,10,13-15,18,21H,6-9,11H2,2H3,(H,27,28,29)/t23-/m1/s1
InChIKeyZTGGCPBKROXJHL-HSZRJFAPSA-N
MW503.53 g/mol
LogP2.60
Rot. Bonds9

About 4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-[(2S)-2-formyl-2-methylbut-3-ynyl]benzonitrile

4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-[(2S)-2-formyl-2-methylbut-3-ynyl]benzonitrile (PubChem CID 177048959) has the molecular formula C23H23F2N5O4S and a molecular weight of 503.53 g/mol. Its IUPAC name is 4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-[(2S)-2-formyl-2-methylbut-3-ynyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-[(2S)-2-formyl-2-methylbut-3-ynyl]benzonitrile
PubChem CID177048959
Molecular FormulaC23H23F2N5O4S
Molecular Weight503.53 g/mol
Exact Mass503.14
IUPAC Name4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-[(2S)-2-formyl-2-methylbut-3-ynyl]benzonitrile
SMILESC#C[C@@](C)(C=O)Cc1cc(S(=O)(=O)N2CCC(Nc3ncc(OC(F)F)cn3)CC2)ccc1C#N
InChIInChI=1S/C23H23F2N5O4S/c1-3-23(2,15-31)11-17-10-20(5-4-16(17)12-26)35(32,33)30-8-6-18(7-9-30)29-22-27-13-19(14-28-22)34-21(24)25/h1,4-5,10,13-15,18,21H,6-9,11H2,2H3,(H,27,28,29)/t23-/m1/s1
InChIKeyZTGGCPBKROXJHL-HSZRJFAPSA-N
XLogP2.60
TPSA125.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-hydroxypropyl(methyl)amino]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
CID 177048480
CID 177048784
CID 177048784
1-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-2-hydroxy-1,3-diazinan-4-one
CID 177048487
2-[3-[4-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-1-methylindazol-6-yl]piperidin-1-yl]-2-hydroxy-2-methylpropyl]-4-[4-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile
CID 177049073
5-(difluoromethoxy)-N-(1-propylsulfinylpiperidin-4-yl)pyrimidin-2-amine
CID 178017708
3-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(difluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 177367705
6-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]pyridine-3-carbonitrile
CID 26046044
2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 115752381
4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzonitrile
CID 106920510
5-(difluoromethoxy)-N-piperidin-4-ylpyrimidin-2-amine;ethane
CID 177057062
6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-5-carbonitrile
CID 178017605
1-[6-[1-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 171565595

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-[(2S)-2-formyl-2-methylbut-3-ynyl]benzonitrile?
The IUPAC name of 4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-[(2S)-2-formyl-2-methylbut-3-ynyl]benzonitrile (CID 177048959) is 4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-[(2S)-2-formyl-2-methylbut-3-ynyl]benzonitrile.
What is the SMILES notation for 4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-[(2S)-2-formyl-2-methylbut-3-ynyl]benzonitrile?
The canonical SMILES for 4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-[(2S)-2-formyl-2-methylbut-3-ynyl]benzonitrile is C#C[C@@](C)(C=O)Cc1cc(S(=O)(=O)N2CCC(Nc3ncc(OC(F)F)cn3)CC2)ccc1C#N.
What is the InChIKey of 4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-[(2S)-2-formyl-2-methylbut-3-ynyl]benzonitrile?
The InChIKey is ZTGGCPBKROXJHL-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H23F2N5O4S/c1-3-23(2,15-31)11-17-10-20(5-4-16(17)12-26)35(32,33)30-8-6-18(7-9-30)29-22-27-13-19(14-28-22)34-21(24)25/h1,4-5,10,13-15,18,21H,6-9,11H2,2H3,(H,27,28,29)/t23-/m1/s1.
What are the key properties of 4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-[(2S)-2-formyl-2-methylbut-3-ynyl]benzonitrile?
4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-[(2S)-2-formyl-2-methylbut-3-ynyl]benzonitrile has a molecular weight of 503.53 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-[(2S)-2-formyl-2-methylbut-3-ynyl]benzonitrile is sourced from PubChem (CID 177048959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).