1-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;1-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;ethyl 2-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate

C58H68F6N18O4 — CID 161227399

IUPAC1-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;1-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;ethyl 2-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCC(=O)Cn1cc(Nc2ncc3ccn(CC4CCCC(F)(F)C4)c3n2)cn1.CC(=O)Cn1cc(Nc2ncc3ccn(CC4CCCCC4(F)F)c3n2)cn1.CCOC(=O)Cn1cc(Nc2ncc3ccn(CC4CCCC(F)(F)C4)c3n2)cn1
InChIInChI=1S/C20H24F2N6O2.2C19H22F2N6O/c1-2-30-17(29)13-28-12-16(10-24-28)25-19-23-9-15-5-7-27(18(15)26-19)11-14-4-3-6-20(21,22)8-14;1-13(28)10-27-12-16(9-23-27)24-18-22-8-15-4-6-26(17(15)25-18)11-14-3-2-5-19(20,21)7-14;1-13(28)10-27-12-16(9-23-27)24-18-22-8-14-5-7-26(17(14)25-18)11-15-4-2-3-6-19(15,20)21/h5,7,9-10,12,14H,2-4,6,8,11,13H2,1H3,(H,23,25,26);4,6,8-9,12,14H,2-3,5,7,10-11H2,1H3,(H,22,24,25);5,7-9,12,15H,2-4,6,10-11H2,1H3,(H,22,24,25)
InChIKeyUYHQAPNQUAJFTJ-UHFFFAOYSA-N
MW1195.29 g/mol
LogP11.33
Rot. Bonds19

About 1-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;1-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;ethyl 2-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate

1-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;1-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;ethyl 2-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (PubChem CID 161227399) has the molecular formula C58H68F6N18O4 and a molecular weight of 1195.29 g/mol. Its IUPAC name is 1-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;1-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;ethyl 2-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Name1-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;1-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;ethyl 2-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
PubChem CID161227399
Molecular FormulaC58H68F6N18O4
Molecular Weight1195.29 g/mol
Exact Mass1194.56
IUPAC Name1-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;1-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;ethyl 2-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCC(=O)Cn1cc(Nc2ncc3ccn(CC4CCCC(F)(F)C4)c3n2)cn1.CC(=O)Cn1cc(Nc2ncc3ccn(CC4CCCCC4(F)F)c3n2)cn1.CCOC(=O)Cn1cc(Nc2ncc3ccn(CC4CCCC(F)(F)C4)c3n2)cn1
InChIInChI=1S/C20H24F2N6O2.2C19H22F2N6O/c1-2-30-17(29)13-28-12-16(10-24-28)25-19-23-9-15-5-7-27(18(15)26-19)11-14-4-3-6-20(21,22)8-14;1-13(28)10-27-12-16(9-23-27)24-18-22-8-15-4-6-26(17(15)25-18)11-14-3-2-5-19(20,21)7-14;1-13(28)10-27-12-16(9-23-27)24-18-22-8-14-5-7-26(17(14)25-18)11-15-4-2-3-6-19(15,20)21/h5,7,9-10,12,14H,2-4,6,8,11,13H2,1H3,(H,23,25,26);4,6,8-9,12,14H,2-3,5,7,10-11H2,1H3,(H,22,24,25);5,7-9,12,15H,2-4,6,10-11H2,1H3,(H,22,24,25)
InChIKeyUYHQAPNQUAJFTJ-UHFFFAOYSA-N
XLogP11.33
TPSA242.12 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.29
LogP ≤ 511.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Analyze 1-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;1-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;ethyl 2-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;1-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;ethyl 2-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The IUPAC name of 1-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;1-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;ethyl 2-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (CID 161227399) is 1-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;1-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;ethyl 2-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.
What is the SMILES notation for 1-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;1-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;ethyl 2-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The canonical SMILES for 1-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;1-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;ethyl 2-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is CC(=O)Cn1cc(Nc2ncc3ccn(CC4CCCC(F)(F)C4)c3n2)cn1.CC(=O)Cn1cc(Nc2ncc3ccn(CC4CCCCC4(F)F)c3n2)cn1.CCOC(=O)Cn1cc(Nc2ncc3ccn(CC4CCCC(F)(F)C4)c3n2)cn1.
What is the InChIKey of 1-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;1-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;ethyl 2-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The InChIKey is UYHQAPNQUAJFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N6O2.2C19H22F2N6O/c1-2-30-17(29)13-28-12-16(10-24-28)25-19-23-9-15-5-7-27(18(15)26-19)11-14-4-3-6-20(21,22)8-14;1-13(28)10-27-12-16(9-23-27)24-18-22-8-15-4-6-26(17(15)25-18)11-14-3-2-5-19(20,21)7-14;1-13(28)10-27-12-16(9-23-27)24-18-22-8-14-5-7-26(17(14)25-18)11-15-4-2-3-6-19(15,20)21/h5,7,9-10,12,14H,2-4,6,8,11,13H2,1H3,(H,23,25,26);4,6,8-9,12,14H,2-3,5,7,10-11H2,1H3,(H,22,24,25);5,7-9,12,15H,2-4,6,10-11H2,1H3,(H,22,24,25).
What are the key properties of 1-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;1-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;ethyl 2-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
1-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;1-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;ethyl 2-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate has a molecular weight of 1195.29 g/mol, XLogP of 11.33, 19 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;1-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;ethyl 2-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 161227399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).