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

C30H25F5N4O3 — CID 59581323

IUPACN-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESC[C@H](c1cc(F)cc(F)c1)N(CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C30H25F5N4O3/c1-16(18-9-20(31)12-21(32)10-18)39(27(42)29(6-7-29)30(33,34)35)15-24(40)37-22-5-4-17-13-28(14-19(17)11-22)23-3-2-8-36-25(23)38-26(28)41/h2-5,8-12,16H,6-7,13-15H2,1H3,(H,37,40)(H,36,38,41)/t16-,28-/m1/s1
InChIKeyFTWXXFNUCYPSME-WVDZOPJMSA-N
MW584.55 g/mol
LogP5.22
Rot. Bonds6

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

N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 59581323) has the molecular formula C30H25F5N4O3 and a molecular weight of 584.55 g/mol. Its IUPAC name is N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID59581323
Molecular FormulaC30H25F5N4O3
Molecular Weight584.55 g/mol
Exact Mass584.18
IUPAC NameN-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESC[C@H](c1cc(F)cc(F)c1)N(CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C30H25F5N4O3/c1-16(18-9-20(31)12-21(32)10-18)39(27(42)29(6-7-29)30(33,34)35)15-24(40)37-22-5-4-17-13-28(14-19(17)11-22)23-3-2-8-36-25(23)38-26(28)41/h2-5,8-12,16H,6-7,13-15H2,1H3,(H,37,40)(H,36,38,41)/t16-,28-/m1/s1
InChIKeyFTWXXFNUCYPSME-WVDZOPJMSA-N
XLogP5.22
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.55
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 59581323) is N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is C[C@H](c1cc(F)cc(F)c1)N(CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C1(C(F)(F)F)CC1.
What is the InChIKey of N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is FTWXXFNUCYPSME-WVDZOPJMSA-N. The full InChI is InChI=1S/C30H25F5N4O3/c1-16(18-9-20(31)12-21(32)10-18)39(27(42)29(6-7-29)30(33,34)35)15-24(40)37-22-5-4-17-13-28(14-19(17)11-22)23-3-2-8-36-25(23)38-26(28)41/h2-5,8-12,16H,6-7,13-15H2,1H3,(H,37,40)(H,36,38,41)/t16-,28-/m1/s1.
What are the key properties of N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 584.55 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59581323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).