7-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid

C38H47F4N5O5 — CID 170420945

IUPAC7-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC(F)(F)c1nc(N2CC3(CCOCC3)c3cc(OC4CCC(N5CC(F)(F)C5)CC4)ccc32)ncc1C(=O)NC1CC2CC(C1)CC(C(=O)O)C2
InChIInChI=1S/C38H47F4N5O5/c1-36(39,40)32-29(33(48)44-25-15-22-12-23(16-25)14-24(13-22)34(49)50)18-43-35(45-32)47-19-37(8-10-51-11-9-37)30-17-28(6-7-31(30)47)52-27-4-2-26(3-5-27)46-20-38(41,42)21-46/h6-7,17-18,22-27H,2-5,8-16,19-21H2,1H3,(H,44,48)(H,49,50)
InChIKeyUUEXVFZQDLHWOD-UHFFFAOYSA-N
MW729.82 g/mol
LogP6.44
Rot. Bonds8

About 7-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid

7-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 170420945) has the molecular formula C38H47F4N5O5 and a molecular weight of 729.82 g/mol. Its IUPAC name is 7-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name7-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID170420945
Molecular FormulaC38H47F4N5O5
Molecular Weight729.82 g/mol
Exact Mass729.35
IUPAC Name7-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC(F)(F)c1nc(N2CC3(CCOCC3)c3cc(OC4CCC(N5CC(F)(F)C5)CC4)ccc32)ncc1C(=O)NC1CC2CC(C1)CC(C(=O)O)C2
InChIInChI=1S/C38H47F4N5O5/c1-36(39,40)32-29(33(48)44-25-15-22-12-23(16-25)14-24(13-22)34(49)50)18-43-35(45-32)47-19-37(8-10-51-11-9-37)30-17-28(6-7-31(30)47)52-27-4-2-26(3-5-27)46-20-38(41,42)21-46/h6-7,17-18,22-27H,2-5,8-16,19-21H2,1H3,(H,44,48)(H,49,50)
InChIKeyUUEXVFZQDLHWOD-UHFFFAOYSA-N
XLogP6.44
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.82
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 7-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid (CID 170420945) is 7-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 7-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 7-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid is CC(F)(F)c1nc(N2CC3(CCOCC3)c3cc(OC4CCC(N5CC(F)(F)C5)CC4)ccc32)ncc1C(=O)NC1CC2CC(C1)CC(C(=O)O)C2.
What is the InChIKey of 7-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is UUEXVFZQDLHWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F4N5O5/c1-36(39,40)32-29(33(48)44-25-15-22-12-23(16-25)14-24(13-22)34(49)50)18-43-35(45-32)47-19-37(8-10-51-11-9-37)30-17-28(6-7-31(30)47)52-27-4-2-26(3-5-27)46-20-38(41,42)21-46/h6-7,17-18,22-27H,2-5,8-16,19-21H2,1H3,(H,44,48)(H,49,50).
What are the key properties of 7-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid?
7-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 729.82 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 170420945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).