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

C28H24F2N4O3 — CID 138684505

IUPACtrans-(1S,2R)-2-fluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide
SMILESCOc1cccc([C@@H]2[C@@H](NC(=O)[C@@H]3C[C@H]3F)CC(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIInChI=1S/C28H24F2N4O3/c1-37-21-4-2-3-16(12-21)27-24(32-28(36)22-13-23(22)30)14-26(35)33(27)20-9-10-25-17(11-20)15-31-34(25)19-7-5-18(29)6-8-19/h2-12,15,22-24,27H,13-14H2,1H3,(H,32,36)/t22-,23-,24+,27-/m1/s1
InChIKeyVFOARPCEFZSEHT-CHQSNSNVSA-N
MW502.52 g/mol
LogP4.49
Rot. Bonds6

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

trans-(1S,2R)-2-fluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide (PubChem CID 138684505) has the molecular formula C28H24F2N4O3 and a molecular weight of 502.52 g/mol. Its IUPAC name is trans-(1S,2R)-2-fluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2R)-2-fluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide
PubChem CID138684505
Molecular FormulaC28H24F2N4O3
Molecular Weight502.52 g/mol
Exact Mass502.18
IUPAC Nametrans-(1S,2R)-2-fluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide
SMILESCOc1cccc([C@@H]2[C@@H](NC(=O)[C@@H]3C[C@H]3F)CC(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIInChI=1S/C28H24F2N4O3/c1-37-21-4-2-3-16(12-21)27-24(32-28(36)22-13-23(22)30)14-26(35)33(27)20-9-10-25-17(11-20)15-31-34(25)19-7-5-18(29)6-8-19/h2-12,15,22-24,27H,13-14H2,1H3,(H,32,36)/t22-,23-,24+,27-/m1/s1
InChIKeyVFOARPCEFZSEHT-CHQSNSNVSA-N
XLogP4.49
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 ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-fluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2R)-2-fluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide (CID 138684505) is trans-(1S,2R)-2-fluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2R)-2-fluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2R)-2-fluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide is COc1cccc([C@@H]2[C@@H](NC(=O)[C@@H]3C[C@H]3F)CC(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1.
What is the InChIKey of trans-(1S,2R)-2-fluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is VFOARPCEFZSEHT-CHQSNSNVSA-N. The full InChI is InChI=1S/C28H24F2N4O3/c1-37-21-4-2-3-16(12-21)27-24(32-28(36)22-13-23(22)30)14-26(35)33(27)20-9-10-25-17(11-20)15-31-34(25)19-7-5-18(29)6-8-19/h2-12,15,22-24,27H,13-14H2,1H3,(H,32,36)/t22-,23-,24+,27-/m1/s1.
What are the key properties of trans-(1S,2R)-2-fluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide?
trans-(1S,2R)-2-fluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 502.52 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-fluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 138684505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).