N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(2-oxopyrrolidin-1-yl)acetamide

C29H34F3N5O4 — CID 155115554

IUPACN-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
SMILESO=C(CN1CCCC1=O)Nc1c2c(nn1CCC1CC1)C[C@]1(CCc3cc(OCCCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C29H34F3N5O4/c30-29(31,32)10-2-14-41-20-6-7-21-19(15-20)8-11-28(21)16-22-25(27(40)34-28)26(37(35-22)13-9-18-4-5-18)33-23(38)17-36-12-1-3-24(36)39/h6-7,15,18H,1-5,8-14,16-17H2,(H,33,38)(H,34,40)/t28-/m0/s1
InChIKeyVWTSWMKRBIHTLB-NDEPHWFRSA-N
MW573.62 g/mol
LogP4.09
Rot. Bonds10

About N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(2-oxopyrrolidin-1-yl)acetamide

N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(2-oxopyrrolidin-1-yl)acetamide (PubChem CID 155115554) has the molecular formula C29H34F3N5O4 and a molecular weight of 573.62 g/mol. Its IUPAC name is N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(2-oxopyrrolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
PubChem CID155115554
Molecular FormulaC29H34F3N5O4
Molecular Weight573.62 g/mol
Exact Mass573.26
IUPAC NameN-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
SMILESO=C(CN1CCCC1=O)Nc1c2c(nn1CCC1CC1)C[C@]1(CCc3cc(OCCCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C29H34F3N5O4/c30-29(31,32)10-2-14-41-20-6-7-21-19(15-20)8-11-28(21)16-22-25(27(40)34-28)26(37(35-22)13-9-18-4-5-18)33-23(38)17-36-12-1-3-24(36)39/h6-7,15,18H,1-5,8-14,16-17H2,(H,33,38)(H,34,40)/t28-/m0/s1
InChIKeyVWTSWMKRBIHTLB-NDEPHWFRSA-N
XLogP4.09
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.62
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(2-oxopyrrolidin-1-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(2-oxopyrrolidin-1-yl)acetamide?
The IUPAC name of N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(2-oxopyrrolidin-1-yl)acetamide (CID 155115554) is N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(2-oxopyrrolidin-1-yl)acetamide.
What is the SMILES notation for N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(2-oxopyrrolidin-1-yl)acetamide?
The canonical SMILES for N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(2-oxopyrrolidin-1-yl)acetamide is O=C(CN1CCCC1=O)Nc1c2c(nn1CCC1CC1)C[C@]1(CCc3cc(OCCCC(F)(F)F)ccc31)NC2=O.
What is the InChIKey of N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(2-oxopyrrolidin-1-yl)acetamide?
The InChIKey is VWTSWMKRBIHTLB-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H34F3N5O4/c30-29(31,32)10-2-14-41-20-6-7-21-19(15-20)8-11-28(21)16-22-25(27(40)34-28)26(37(35-22)13-9-18-4-5-18)33-23(38)17-36-12-1-3-24(36)39/h6-7,15,18H,1-5,8-14,16-17H2,(H,33,38)(H,34,40)/t28-/m0/s1.
What are the key properties of N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(2-oxopyrrolidin-1-yl)acetamide?
N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(2-oxopyrrolidin-1-yl)acetamide has a molecular weight of 573.62 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(2-oxopyrrolidin-1-yl)acetamide is sourced from PubChem (CID 155115554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).