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

C37H46F5N5O4 — CID 170420308

IUPAC6-[[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
SMILESCC1CC2CC(C1)C(NC(=O)c1cnc(N3CC4(CCCCC4)c4cc(OC5CCN(CC(F)(F)F)CC5)ccc43)nc1C(C)(F)F)(C(=O)O)C2
InChIInChI=1S/C37H46F5N5O4/c1-22-14-23-16-24(15-22)36(18-23,32(49)50)45-31(48)27-19-43-33(44-30(27)34(2,38)39)47-20-35(10-4-3-5-11-35)28-17-26(6-7-29(28)47)51-25-8-12-46(13-9-25)21-37(40,41)42/h6-7,17,19,22-25H,3-5,8-16,18,20-21H2,1-2H3,(H,45,48)(H,49,50)
InChIKeyJWNBPMCMRARWRI-UHFFFAOYSA-N
MW719.80 g/mol
LogP7.36
Rot. Bonds8

About 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

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 (PubChem CID 170420308) has the molecular formula C37H46F5N5O4 and a molecular weight of 719.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID170420308
Molecular FormulaC37H46F5N5O4
Molecular Weight719.80 g/mol
Exact Mass719.35
IUPAC Name6-[[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
SMILESCC1CC2CC(C1)C(NC(=O)c1cnc(N3CC4(CCCCC4)c4cc(OC5CCN(CC(F)(F)F)CC5)ccc43)nc1C(C)(F)F)(C(=O)O)C2
InChIInChI=1S/C37H46F5N5O4/c1-22-14-23-16-24(15-22)36(18-23,32(49)50)45-31(48)27-19-43-33(44-30(27)34(2,38)39)47-20-35(10-4-3-5-11-35)28-17-26(6-7-29(28)47)51-25-8-12-46(13-9-25)21-37(40,41)42/h6-7,17,19,22-25H,3-5,8-16,18,20-21H2,1-2H3,(H,45,48)(H,49,50)
InChIKeyJWNBPMCMRARWRI-UHFFFAOYSA-N
XLogP7.36
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.80
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC2CC(C1)C(NC(=O)c1cnc(N3CC4(CCCCC4)c4cc(OC5CCN(CC(F)(F)F)CC5)ccc43)nc1C(C)(F)F)(C(=O)O)C2.
What is the InChIKey of 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?
The InChIKey is JWNBPMCMRARWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F5N5O4/c1-22-14-23-16-24(15-22)36(18-23,32(49)50)45-31(48)27-19-43-33(44-30(27)34(2,38)39)47-20-35(10-4-3-5-11-35)28-17-26(6-7-29(28)47)51-25-8-12-46(13-9-25)21-37(40,41)42/h6-7,17,19,22-25H,3-5,8-16,18,20-21H2,1-2H3,(H,45,48)(H,49,50).
What are the key properties of 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?
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 has a molecular weight of 719.80 g/mol, XLogP of 7.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170420308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).