2-[[2-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

C39H41F5N8O4 — CID 166177983

IUPAC2-[[2-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(-c2cn(C3CCC(F)(F)CC3)c3nc(OC4CCN(c5ncccn5)CC4)ccc23)nc1C(F)(F)F
InChIInChI=1S/C39H41F5N8O4/c40-37(41)8-4-25(5-9-37)52-20-29(27-2-3-30(48-33(27)52)56-26-6-12-51(13-7-26)36-45-10-1-11-46-36)32-47-19-28(31(49-32)39(42,43)44)34(53)50-38(35(54)55)23-15-21-14-22(17-23)18-24(38)16-21/h1-3,10-11,19-26H,4-9,12-18H2,(H,50,53)(H,54,55)
InChIKeyIZFFZBLKLFBSTP-UHFFFAOYSA-N
MW780.80 g/mol
LogP7.11
Rot. Bonds8

About 2-[[2-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

2-[[2-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 166177983) has the molecular formula C39H41F5N8O4 and a molecular weight of 780.80 g/mol. Its IUPAC name is 2-[[2-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
PubChem CID166177983
Molecular FormulaC39H41F5N8O4
Molecular Weight780.80 g/mol
Exact Mass780.32
IUPAC Name2-[[2-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(-c2cn(C3CCC(F)(F)CC3)c3nc(OC4CCN(c5ncccn5)CC4)ccc23)nc1C(F)(F)F
InChIInChI=1S/C39H41F5N8O4/c40-37(41)8-4-25(5-9-37)52-20-29(27-2-3-30(48-33(27)52)56-26-6-12-51(13-7-26)36-45-10-1-11-46-36)32-47-19-28(31(49-32)39(42,43)44)34(53)50-38(35(54)55)23-15-21-14-22(17-23)18-24(38)16-21/h1-3,10-11,19-26H,4-9,12-18H2,(H,50,53)(H,54,55)
InChIKeyIZFFZBLKLFBSTP-UHFFFAOYSA-N
XLogP7.11
TPSA148.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.80
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The IUPAC name of 2-[[2-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (CID 166177983) is 2-[[2-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.
What is the SMILES notation for 2-[[2-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The canonical SMILES for 2-[[2-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is O=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(-c2cn(C3CCC(F)(F)CC3)c3nc(OC4CCN(c5ncccn5)CC4)ccc23)nc1C(F)(F)F.
What is the InChIKey of 2-[[2-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The InChIKey is IZFFZBLKLFBSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F5N8O4/c40-37(41)8-4-25(5-9-37)52-20-29(27-2-3-30(48-33(27)52)56-26-6-12-51(13-7-26)36-45-10-1-11-46-36)32-47-19-28(31(49-32)39(42,43)44)34(53)50-38(35(54)55)23-15-21-14-22(17-23)18-24(38)16-21/h1-3,10-11,19-26H,4-9,12-18H2,(H,50,53)(H,54,55).
What are the key properties of 2-[[2-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
2-[[2-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 780.80 g/mol, XLogP of 7.11, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 166177983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).