1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

C22H20F7N5O4S — CID 44622464

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c2ccn3C2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C22H20F7N5O4S/c1-39(36,37)13-2-3-16(15(23)10-13)32-17-14-6-9-34(18(14)31-11-30-17)12-4-7-33(8-5-12)20(35)38-19(21(24,25)26)22(27,28)29/h2-3,6,9-12,19H,4-5,7-8H2,1H3,(H,30,31,32)
InChIKeyNEVHSWXGDSEGAU-UHFFFAOYSA-N
MW583.49 g/mol
LogP4.98
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 44622464) has the molecular formula C22H20F7N5O4S and a molecular weight of 583.49 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID44622464
Molecular FormulaC22H20F7N5O4S
Molecular Weight583.49 g/mol
Exact Mass583.11
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c2ccn3C2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C22H20F7N5O4S/c1-39(36,37)13-2-3-16(15(23)10-13)32-17-14-6-9-34(18(14)31-11-30-17)12-4-7-33(8-5-12)20(35)38-19(21(24,25)26)22(27,28)29/h2-3,6,9-12,19H,4-5,7-8H2,1H3,(H,30,31,32)
InChIKeyNEVHSWXGDSEGAU-UHFFFAOYSA-N
XLogP4.98
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.49
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (CID 44622464) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is CS(=O)(=O)c1ccc(Nc2ncnc3c2ccn3C2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(F)c1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is NEVHSWXGDSEGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F7N5O4S/c1-39(36,37)13-2-3-16(15(23)10-13)32-17-14-6-9-34(18(14)31-11-30-17)12-4-7-33(8-5-12)20(35)38-19(21(24,25)26)22(27,28)29/h2-3,6,9-12,19H,4-5,7-8H2,1H3,(H,30,31,32).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 583.49 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 44622464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).