1-[6-[1-[[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C34H38ClF2N9O5S — CID 178004394

IUPAC1-[6-[1-[[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCOc1nc(NC2CCN(S(=O)(=O)c3cccc(CN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)C(F)(F)C4)c3)CC2)ncc1Cl
InChIInChI=1S/C34H38ClF2N9O5S/c1-43-28-17-22(6-7-25(28)30(42-43)46-15-11-29(47)40-33(46)48)26-10-12-44(20-34(26,36)37)19-21-4-3-5-24(16-21)52(49,50)45-13-8-23(9-14-45)39-32-38-18-27(35)31(41-32)51-2/h3-7,16-18,23,26H,8-15,19-20H2,1-2H3,(H,38,39,41)(H,40,47,48)
InChIKeyVNZUNVCSLSVMML-UHFFFAOYSA-N
MW758.25 g/mol
LogP4.36
Rot. Bonds9

About 1-[6-[1-[[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[1-[[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 178004394) has the molecular formula C34H38ClF2N9O5S and a molecular weight of 758.25 g/mol. Its IUPAC name is 1-[6-[1-[[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[6-[1-[[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID178004394
Molecular FormulaC34H38ClF2N9O5S
Molecular Weight758.25 g/mol
Exact Mass757.24
IUPAC Name1-[6-[1-[[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCOc1nc(NC2CCN(S(=O)(=O)c3cccc(CN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)C(F)(F)C4)c3)CC2)ncc1Cl
InChIInChI=1S/C34H38ClF2N9O5S/c1-43-28-17-22(6-7-25(28)30(42-43)46-15-11-29(47)40-33(46)48)26-10-12-44(20-34(26,36)37)19-21-4-3-5-24(16-21)52(49,50)45-13-8-23(9-14-45)39-32-38-18-27(35)31(41-32)51-2/h3-7,16-18,23,26H,8-15,19-20H2,1-2H3,(H,38,39,41)(H,40,47,48)
InChIKeyVNZUNVCSLSVMML-UHFFFAOYSA-N
XLogP4.36
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.25
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[6-[1-[[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[6-[1-[[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 178004394) is 1-[6-[1-[[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[6-[1-[[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[6-[1-[[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is COc1nc(NC2CCN(S(=O)(=O)c3cccc(CN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)C(F)(F)C4)c3)CC2)ncc1Cl.
What is the InChIKey of 1-[6-[1-[[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is VNZUNVCSLSVMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClF2N9O5S/c1-43-28-17-22(6-7-25(28)30(42-43)46-15-11-29(47)40-33(46)48)26-10-12-44(20-34(26,36)37)19-21-4-3-5-24(16-21)52(49,50)45-13-8-23(9-14-45)39-32-38-18-27(35)31(41-32)51-2/h3-7,16-18,23,26H,8-15,19-20H2,1-2H3,(H,38,39,41)(H,40,47,48).
What are the key properties of 1-[6-[1-[[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
1-[6-[1-[[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 758.25 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178004394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).