2-[[4-(1,1-difluoroethyl)-2-[5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

C37H40F3N7O4 — CID 170416059

IUPAC2-[[4-(1,1-difluoroethyl)-2-[5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCC(F)(F)c1nc(N2CC3(CC3)c3cc(OC4CCN(c5ncc(F)cn5)CC4)ccc32)ncc1C(=O)NC1(C(=O)O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C37H40F3N7O4/c1-35(39,40)30-27(31(48)45-37(32(49)50)22-11-20-10-21(13-22)14-23(37)12-20)18-43-34(44-30)47-19-36(6-7-36)28-15-26(2-3-29(28)47)51-25-4-8-46(9-5-25)33-41-16-24(38)17-42-33/h2-3,15-18,20-23,25H,4-14,19H2,1H3,(H,45,48)(H,49,50)
InChIKeyNSVFURAQWJXGHL-UHFFFAOYSA-N
MW703.77 g/mol
LogP5.76
Rot. Bonds8

About 2-[[4-(1,1-difluoroethyl)-2-[5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

2-[[4-(1,1-difluoroethyl)-2-[5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 170416059) has the molecular formula C37H40F3N7O4 and a molecular weight of 703.77 g/mol. Its IUPAC name is 2-[[4-(1,1-difluoroethyl)-2-[5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(1,1-difluoroethyl)-2-[5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
PubChem CID170416059
Molecular FormulaC37H40F3N7O4
Molecular Weight703.77 g/mol
Exact Mass703.31
IUPAC Name2-[[4-(1,1-difluoroethyl)-2-[5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCC(F)(F)c1nc(N2CC3(CC3)c3cc(OC4CCN(c5ncc(F)cn5)CC4)ccc32)ncc1C(=O)NC1(C(=O)O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C37H40F3N7O4/c1-35(39,40)30-27(31(48)45-37(32(49)50)22-11-20-10-21(13-22)14-23(37)12-20)18-43-34(44-30)47-19-36(6-7-36)28-15-26(2-3-29(28)47)51-25-4-8-46(9-5-25)33-41-16-24(38)17-42-33/h2-3,15-18,20-23,25H,4-14,19H2,1H3,(H,45,48)(H,49,50)
InChIKeyNSVFURAQWJXGHL-UHFFFAOYSA-N
XLogP5.76
TPSA133.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.77
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[4-(1,1-difluoroethyl)-2-[5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid with MolForge

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Related Compounds

2-[[4-(1,1-difluoroethyl)-2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]tricyclo[4.3.1.13,8]undecane-2-carboxylic acid
CID 170415321
2-[[4-(1,1-difluoroethyl)-2-[5-[4-(5-fluoropyrimidin-2-yl)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170415979
2-[[4-(1,1-difluoroethyl)-2-[5-[1-(3,3-difluoropyrrolidin-1-yl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclohexane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170415915
2-[[4-(1,1-difluoroethyl)-2-[5-[1-(thietan-3-yl)piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170415987
2-[[2-[5-[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170415898
2-[[4-(1,1-difluoroethyl)-2-[5-[4-(2,2,2-trifluoroethylamino)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid
CID 170421170
3,7-dimethyl-2-[[2-[5-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyspiro[2H-indole-3,1'-cyclopentane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-2-carboxylic acid
CID 170420881
6-[[4-(1,1-difluoroethyl)-2-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclohexane]-1-yl]pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170420308
6-[[2-[5-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170420844
2-[[2-[5-(3,3,3-trifluoro-2-hydroxypropoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170415743
2-[[2-(5-hydroxyspiro[2H-indole-3,4'-oxane]-1-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170415159
2-[[2-[5-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 166177988

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,1-difluoroethyl)-2-[5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The IUPAC name of 2-[[4-(1,1-difluoroethyl)-2-[5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (CID 170416059) is 2-[[4-(1,1-difluoroethyl)-2-[5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.
What is the SMILES notation for 2-[[4-(1,1-difluoroethyl)-2-[5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The canonical SMILES for 2-[[4-(1,1-difluoroethyl)-2-[5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is CC(F)(F)c1nc(N2CC3(CC3)c3cc(OC4CCN(c5ncc(F)cn5)CC4)ccc32)ncc1C(=O)NC1(C(=O)O)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[[4-(1,1-difluoroethyl)-2-[5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The InChIKey is NSVFURAQWJXGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N7O4/c1-35(39,40)30-27(31(48)45-37(32(49)50)22-11-20-10-21(13-22)14-23(37)12-20)18-43-34(44-30)47-19-36(6-7-36)28-15-26(2-3-29(28)47)51-25-4-8-46(9-5-25)33-41-16-24(38)17-42-33/h2-3,15-18,20-23,25H,4-14,19H2,1H3,(H,45,48)(H,49,50).
What are the key properties of 2-[[4-(1,1-difluoroethyl)-2-[5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
2-[[4-(1,1-difluoroethyl)-2-[5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 703.77 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,1-difluoroethyl)-2-[5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 170416059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).