N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C29H24F4N4O3 — CID 138684670

IUPACN-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCOc1cccc([C@@H]2[C@@H](NC(=O)C3(C(F)(F)F)CC3)CC(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIInChI=1S/C29H24F4N4O3/c1-40-22-4-2-3-17(14-22)26-23(35-27(39)28(11-12-28)29(31,32)33)15-25(38)36(26)21-9-10-24-18(13-21)16-34-37(24)20-7-5-19(30)6-8-20/h2-10,13-14,16,23,26H,11-12,15H2,1H3,(H,35,39)/t23-,26+/m0/s1
InChIKeyPUROKTGXXPKLQB-JYFHCDHNSA-N
MW552.53 g/mol
LogP5.48
Rot. Bonds6

About N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 138684670) has the molecular formula C29H24F4N4O3 and a molecular weight of 552.53 g/mol. Its IUPAC name is N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID138684670
Molecular FormulaC29H24F4N4O3
Molecular Weight552.53 g/mol
Exact Mass552.18
IUPAC NameN-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCOc1cccc([C@@H]2[C@@H](NC(=O)C3(C(F)(F)F)CC3)CC(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIInChI=1S/C29H24F4N4O3/c1-40-22-4-2-3-17(14-22)26-23(35-27(39)28(11-12-28)29(31,32)33)15-25(38)36(26)21-9-10-24-18(13-21)16-34-37(24)20-7-5-19(30)6-8-20/h2-10,13-14,16,23,26H,11-12,15H2,1H3,(H,35,39)/t23-,26+/m0/s1
InChIKeyPUROKTGXXPKLQB-JYFHCDHNSA-N
XLogP5.48
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.53
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 138684670) is N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is COc1cccc([C@@H]2[C@@H](NC(=O)C3(C(F)(F)F)CC3)CC(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1.
What is the InChIKey of N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is PUROKTGXXPKLQB-JYFHCDHNSA-N. The full InChI is InChI=1S/C29H24F4N4O3/c1-40-22-4-2-3-17(14-22)26-23(35-27(39)28(11-12-28)29(31,32)33)15-25(38)36(26)21-9-10-24-18(13-21)16-34-37(24)20-7-5-19(30)6-8-20/h2-10,13-14,16,23,26H,11-12,15H2,1H3,(H,35,39)/t23-,26+/m0/s1.
What are the key properties of N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 552.53 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 138684670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).