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

C38H47F4N5O5 — CID 170420844

IUPAC6-[[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
SMILESCC1CC2CC(C1)C(NC(=O)c1cnc(N3CC4(CCOCC4)c4cc(OC5CCN(C6CC(F)(F)C6)CC5)ccc43)nc1C(C)(F)F)(C(=O)O)C2
InChIInChI=1S/C38H47F4N5O5/c1-22-13-23-15-24(14-22)38(17-23,33(49)50)45-32(48)28-20-43-34(44-31(28)35(2,39)40)47-21-36(7-11-51-12-8-36)29-16-27(3-4-30(29)47)52-26-5-9-46(10-6-26)25-18-37(41,42)19-25/h3-4,16,20,22-26H,5-15,17-19,21H2,1-2H3,(H,45,48)(H,49,50)
InChIKeyRYCSOAKQQZNGSS-UHFFFAOYSA-N
MW729.82 g/mol
LogP6.44
Rot. Bonds8

About 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

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 (PubChem CID 170420844) has the molecular formula C38H47F4N5O5 and a molecular weight of 729.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID170420844
Molecular FormulaC38H47F4N5O5
Molecular Weight729.82 g/mol
Exact Mass729.35
IUPAC Name6-[[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
SMILESCC1CC2CC(C1)C(NC(=O)c1cnc(N3CC4(CCOCC4)c4cc(OC5CCN(C6CC(F)(F)C6)CC5)ccc43)nc1C(C)(F)F)(C(=O)O)C2
InChIInChI=1S/C38H47F4N5O5/c1-22-13-23-15-24(14-22)38(17-23,33(49)50)45-32(48)28-20-43-34(44-31(28)35(2,39)40)47-21-36(7-11-51-12-8-36)29-16-27(3-4-30(29)47)52-26-5-9-46(10-6-26)25-18-37(41,42)19-25/h3-4,16,20,22-26H,5-15,17-19,21H2,1-2H3,(H,45,48)(H,49,50)
InChIKeyRYCSOAKQQZNGSS-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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC2CC(C1)C(NC(=O)c1cnc(N3CC4(CCOCC4)c4cc(OC5CCN(C6CC(F)(F)C6)CC5)ccc43)nc1C(C)(F)F)(C(=O)O)C2.
What is the InChIKey of 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?
The InChIKey is RYCSOAKQQZNGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F4N5O5/c1-22-13-23-15-24(14-22)38(17-23,33(49)50)45-32(48)28-20-43-34(44-31(28)35(2,39)40)47-21-36(7-11-51-12-8-36)29-16-27(3-4-30(29)47)52-26-5-9-46(10-6-26)25-18-37(41,42)19-25/h3-4,16,20,22-26H,5-15,17-19,21H2,1-2H3,(H,45,48)(H,49,50).
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 170420844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).