3-[[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylic acid

C29H30F3N5O5 — CID 175150016

IUPAC3-[[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylic acid
SMILESO=C(CN(C(=O)C1(C(F)(F)F)CCC1)C1CCCN(C(=O)O)C1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIInChI=1S/C29H30F3N5O5/c30-29(31,32)28(8-3-9-28)25(40)37(20-4-2-11-36(15-20)26(41)42)16-22(38)34-19-7-6-17-13-27(14-18(17)12-19)21-5-1-10-33-23(21)35-24(27)39/h1,5-7,10,12,20H,2-4,8-9,11,13-16H2,(H,34,38)(H,41,42)(H,33,35,39)/t20?,27-/m1/s1
InChIKeyMUHFURCQFHSEAK-MQBBKVSDSA-N
MW585.58 g/mol
LogP3.71
Rot. Bonds5

About 3-[[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylic acid

3-[[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 175150016) has the molecular formula C29H30F3N5O5 and a molecular weight of 585.58 g/mol. Its IUPAC name is 3-[[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylic acid
PubChem CID175150016
Molecular FormulaC29H30F3N5O5
Molecular Weight585.58 g/mol
Exact Mass585.22
IUPAC Name3-[[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylic acid
SMILESO=C(CN(C(=O)C1(C(F)(F)F)CCC1)C1CCCN(C(=O)O)C1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIInChI=1S/C29H30F3N5O5/c30-29(31,32)28(8-3-9-28)25(40)37(20-4-2-11-36(15-20)26(41)42)16-22(38)34-19-7-6-17-13-27(14-18(17)12-19)21-5-1-10-33-23(21)35-24(27)39/h1,5-7,10,12,20H,2-4,8-9,11,13-16H2,(H,34,38)(H,41,42)(H,33,35,39)/t20?,27-/m1/s1
InChIKeyMUHFURCQFHSEAK-MQBBKVSDSA-N
XLogP3.71
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.58
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylic acid (CID 175150016) is 3-[[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylic acid is O=C(CN(C(=O)C1(C(F)(F)F)CCC1)C1CCCN(C(=O)O)C1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21.
What is the InChIKey of 3-[[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is MUHFURCQFHSEAK-MQBBKVSDSA-N. The full InChI is InChI=1S/C29H30F3N5O5/c30-29(31,32)28(8-3-9-28)25(40)37(20-4-2-11-36(15-20)26(41)42)16-22(38)34-19-7-6-17-13-27(14-18(17)12-19)21-5-1-10-33-23(21)35-24(27)39/h1,5-7,10,12,20H,2-4,8-9,11,13-16H2,(H,34,38)(H,41,42)(H,33,35,39)/t20?,27-/m1/s1.
What are the key properties of 3-[[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylic acid?
3-[[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 585.58 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 175150016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).