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

C40H42F5N7O4 — CID 170414792

IUPAC2-[[2-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-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)c3cc(OC4CCN(c5ncccn5)CC4)ccc23)nc1C(F)(F)F
InChIInChI=1S/C40H42F5N7O4/c41-38(42)8-4-26(5-9-38)52-21-31(29-3-2-28(19-32(29)52)56-27-6-12-51(13-7-27)37-46-10-1-11-47-37)34-48-20-30(33(49-34)40(43,44)45)35(53)50-39(36(54)55)24-15-22-14-23(17-24)18-25(39)16-22/h1-3,10-11,19-27H,4-9,12-18H2,(H,50,53)(H,54,55)
InChIKeySCBFZIFGKLSAKF-UHFFFAOYSA-N
MW779.81 g/mol
LogP7.71
Rot. Bonds8

About 2-[[2-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-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)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 170414792) has the molecular formula C40H42F5N7O4 and a molecular weight of 779.81 g/mol. Its IUPAC name is 2-[[2-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-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)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
PubChem CID170414792
Molecular FormulaC40H42F5N7O4
Molecular Weight779.81 g/mol
Exact Mass779.32
IUPAC Name2-[[2-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-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)c3cc(OC4CCN(c5ncccn5)CC4)ccc23)nc1C(F)(F)F
InChIInChI=1S/C40H42F5N7O4/c41-38(42)8-4-26(5-9-38)52-21-31(29-3-2-28(19-32(29)52)56-27-6-12-51(13-7-27)37-46-10-1-11-47-37)34-48-20-30(33(49-34)40(43,44)45)35(53)50-39(36(54)55)24-15-22-14-23(17-24)18-25(39)16-22/h1-3,10-11,19-27H,4-9,12-18H2,(H,50,53)(H,54,55)
InChIKeySCBFZIFGKLSAKF-UHFFFAOYSA-N
XLogP7.71
TPSA135.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.81
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 166177977
(1S,3S)-5-fluoro-2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 166177981
2-[[2-[5-[2-(Oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 166177975
2-[[6-[1-Phenyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid
CID 166177978
2-[[2-[1-(Oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindazol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 166177979
2-[[6-[1-(4,4-Difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid
CID 166177980
2-[[2-[2-(Oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindazol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 166177982
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
2-[[2-[1-(4,4-Difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrrolo[3,2-c]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 166177984
2-[[2-[3-Cyclopentyl-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 166177985
2-[[2-[6-[4-(3,3-Difluorocyclobutyl)cyclohexyl]oxy-1-pentan-3-ylpyrrolo[3,2-c]pyridin-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 166177986
2-[[2-[5-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-3,3-diethyl-2H-pyrrolo[2,3-c]pyridin-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 166177987

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-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)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (CID 170414792) is 2-[[2-[1-(4,4-difluorocyclohexyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-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)oxyindol-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)oxyindol-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)c3cc(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)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The InChIKey is SCBFZIFGKLSAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F5N7O4/c41-38(42)8-4-26(5-9-38)52-21-31(29-3-2-28(19-32(29)52)56-27-6-12-51(13-7-27)37-46-10-1-11-47-37)34-48-20-30(33(49-34)40(43,44)45)35(53)50-39(36(54)55)24-15-22-14-23(17-24)18-25(39)16-22/h1-3,10-11,19-27H,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)oxyindol-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)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 779.81 g/mol, XLogP of 7.71, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 170414792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).