N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide

C28H24F2N4O3 — CID 138684531

IUPACN-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCOc1cc([C@@H]2[C@@H](NC(=O)C3CC3)CC(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)ccc1F
InChIInChI=1S/C28H24F2N4O3/c1-37-25-13-17(4-10-22(25)30)27-23(32-28(36)16-2-3-16)14-26(35)33(27)21-9-11-24-18(12-21)15-31-34(24)20-7-5-19(29)6-8-20/h4-13,15-16,23,27H,2-3,14H2,1H3,(H,32,36)/t23-,27+/m0/s1
InChIKeyBNRPBUITJCWRGS-WNCULLNHSA-N
MW502.52 g/mol
LogP4.69
Rot. Bonds6

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

N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 138684531) has the molecular formula C28H24F2N4O3 and a molecular weight of 502.52 g/mol. Its IUPAC name is N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
PubChem CID138684531
Molecular FormulaC28H24F2N4O3
Molecular Weight502.52 g/mol
Exact Mass502.18
IUPAC NameN-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCOc1cc([C@@H]2[C@@H](NC(=O)C3CC3)CC(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)ccc1F
InChIInChI=1S/C28H24F2N4O3/c1-37-25-13-17(4-10-22(25)30)27-23(32-28(36)16-2-3-16)14-26(35)33(27)21-9-11-24-18(12-21)15-31-34(24)20-7-5-19(29)6-8-20/h4-13,15-16,23,27H,2-3,14H2,1H3,(H,32,36)/t23-,27+/m0/s1
InChIKeyBNRPBUITJCWRGS-WNCULLNHSA-N
XLogP4.69
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide (CID 138684531) is N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide is COc1cc([C@@H]2[C@@H](NC(=O)C3CC3)CC(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)ccc1F.
What is the InChIKey of N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide?
The InChIKey is BNRPBUITJCWRGS-WNCULLNHSA-N. The full InChI is InChI=1S/C28H24F2N4O3/c1-37-25-13-17(4-10-22(25)30)27-23(32-28(36)16-2-3-16)14-26(35)33(27)21-9-11-24-18(12-21)15-31-34(24)20-7-5-19(29)6-8-20/h4-13,15-16,23,27H,2-3,14H2,1H3,(H,32,36)/t23-,27+/m0/s1.
What are the key properties of N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide?
N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 502.52 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138684531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).