1-[4-[[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]-2,2,2-trifluoroethanone

C20H18ClF3N4O4S — CID 176840730

IUPAC1-[4-[[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(C(O)c2cc3c(Cl)ncnc3n2S(=O)(=O)c2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C20H18ClF3N4O4S/c21-17-14-10-15(16(29)12-6-8-27(9-7-12)19(30)20(22,23)24)28(18(14)26-11-25-17)33(31,32)13-4-2-1-3-5-13/h1-5,10-12,16,29H,6-9H2
InChIKeyJDNYCFYDGJARIQ-UHFFFAOYSA-N
MW502.90 g/mol
LogP3.16
Rot. Bonds4

About 1-[4-[[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 176840730) has the molecular formula C20H18ClF3N4O4S and a molecular weight of 502.90 g/mol. Its IUPAC name is 1-[4-[[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID176840730
Molecular FormulaC20H18ClF3N4O4S
Molecular Weight502.90 g/mol
Exact Mass502.07
IUPAC Name1-[4-[[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(C(O)c2cc3c(Cl)ncnc3n2S(=O)(=O)c2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C20H18ClF3N4O4S/c21-17-14-10-15(16(29)12-6-8-27(9-7-12)19(30)20(22,23)24)28(18(14)26-11-25-17)33(31,32)13-4-2-1-3-5-13/h1-5,10-12,16,29H,6-9H2
InChIKeyJDNYCFYDGJARIQ-UHFFFAOYSA-N
XLogP3.16
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.90
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 176840730) is 1-[4-[[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCC(C(O)c2cc3c(Cl)ncnc3n2S(=O)(=O)c2ccccc2)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-[[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is JDNYCFYDGJARIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O4S/c21-17-14-10-15(16(29)12-6-8-27(9-7-12)19(30)20(22,23)24)28(18(14)26-11-25-17)33(31,32)13-4-2-1-3-5-13/h1-5,10-12,16,29H,6-9H2.
What are the key properties of 1-[4-[[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 502.90 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 176840730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).