N-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]pyrrolidine-3-carboxamide

C31H31F2N5O3 — CID 59581321

IUPACN-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]pyrrolidine-3-carboxamide
SMILESCN1CCC(C)(C(=O)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C31H31F2N5O3/c1-30(7-9-37(2)18-30)29(41)38(16-19-10-22(32)13-23(33)11-19)17-26(39)35-24-6-5-20-14-31(15-21(20)12-24)25-4-3-8-34-27(25)36-28(31)40/h3-6,8,10-13H,7,9,14-18H2,1-2H3,(H,35,39)(H,34,36,40)/t30?,31-/m1/s1
InChIKeyXTFBJPBBZRZCQT-NLIBRCFJSA-N
MW559.62 g/mol
LogP3.66
Rot. Bonds6

About N-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]pyrrolidine-3-carboxamide

N-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]pyrrolidine-3-carboxamide (PubChem CID 59581321) has the molecular formula C31H31F2N5O3 and a molecular weight of 559.62 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]pyrrolidine-3-carboxamide
PubChem CID59581321
Molecular FormulaC31H31F2N5O3
Molecular Weight559.62 g/mol
Exact Mass559.24
IUPAC NameN-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]pyrrolidine-3-carboxamide
SMILESCN1CCC(C)(C(=O)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C31H31F2N5O3/c1-30(7-9-37(2)18-30)29(41)38(16-19-10-22(32)13-23(33)11-19)17-26(39)35-24-6-5-20-14-31(15-21(20)12-24)25-4-3-8-34-27(25)36-28(31)40/h3-6,8,10-13H,7,9,14-18H2,1-2H3,(H,35,39)(H,34,36,40)/t30?,31-/m1/s1
InChIKeyXTFBJPBBZRZCQT-NLIBRCFJSA-N
XLogP3.66
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.62
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]pyrrolidine-3-carboxamide (CID 59581321) is N-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]pyrrolidine-3-carboxamide is CN1CCC(C)(C(=O)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)Cc2cc(F)cc(F)c2)C1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is XTFBJPBBZRZCQT-NLIBRCFJSA-N. The full InChI is InChI=1S/C31H31F2N5O3/c1-30(7-9-37(2)18-30)29(41)38(16-19-10-22(32)13-23(33)11-19)17-26(39)35-24-6-5-20-14-31(15-21(20)12-24)25-4-3-8-34-27(25)36-28(31)40/h3-6,8,10-13H,7,9,14-18H2,1-2H3,(H,35,39)(H,34,36,40)/t30?,31-/m1/s1.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]pyrrolidine-3-carboxamide?
N-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 559.62 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 59581321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).