N-[[(2S)-2-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]carbamoyl]formamide

C27H25F2N5O5 — CID 88582139

IUPACN-[[(2S)-2-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]carbamoyl]formamide
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@](C)(NC(=O)NC=O)c1cc3cc(-c4c(C)n[nH]c4C)c(F)cc3o1)C2
InChIInChI=1S/C27H25F2N5O5/c1-13-22(14(2)33-32-13)17-7-16-8-21(39-20(16)9-18(17)28)27(3,31-26(37)30-12-35)11-34-10-15-5-6-19(38-4)24(29)23(15)25(34)36/h5-9,12H,10-11H2,1-4H3,(H,32,33)(H2,30,31,35,37)/t27-/m0/s1
InChIKeyNQHJPJUWNGFIDH-MHZLTWQESA-N
MW537.52 g/mol
LogP4.05
Rot. Bonds7

About N-[[(2S)-2-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]carbamoyl]formamide

N-[[(2S)-2-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]carbamoyl]formamide (PubChem CID 88582139) has the molecular formula C27H25F2N5O5 and a molecular weight of 537.52 g/mol. Its IUPAC name is N-[[(2S)-2-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]carbamoyl]formamide.

Molecular Properties

Compound NameN-[[(2S)-2-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]carbamoyl]formamide
PubChem CID88582139
Molecular FormulaC27H25F2N5O5
Molecular Weight537.52 g/mol
Exact Mass537.18
IUPAC NameN-[[(2S)-2-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]carbamoyl]formamide
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@](C)(NC(=O)NC=O)c1cc3cc(-c4c(C)n[nH]c4C)c(F)cc3o1)C2
InChIInChI=1S/C27H25F2N5O5/c1-13-22(14(2)33-32-13)17-7-16-8-21(39-20(16)9-18(17)28)27(3,31-26(37)30-12-35)11-34-10-15-5-6-19(38-4)24(29)23(15)25(34)36/h5-9,12H,10-11H2,1-4H3,(H,32,33)(H2,30,31,35,37)/t27-/m0/s1
InChIKeyNQHJPJUWNGFIDH-MHZLTWQESA-N
XLogP4.05
TPSA129.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.52
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-2-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]carbamoyl]formamide?
The IUPAC name of N-[[(2S)-2-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]carbamoyl]formamide (CID 88582139) is N-[[(2S)-2-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]carbamoyl]formamide.
What is the SMILES notation for N-[[(2S)-2-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]carbamoyl]formamide?
The canonical SMILES for N-[[(2S)-2-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]carbamoyl]formamide is COc1ccc2c(c1F)C(=O)N(C[C@](C)(NC(=O)NC=O)c1cc3cc(-c4c(C)n[nH]c4C)c(F)cc3o1)C2.
What is the InChIKey of N-[[(2S)-2-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]carbamoyl]formamide?
The InChIKey is NQHJPJUWNGFIDH-MHZLTWQESA-N. The full InChI is InChI=1S/C27H25F2N5O5/c1-13-22(14(2)33-32-13)17-7-16-8-21(39-20(16)9-18(17)28)27(3,31-26(37)30-12-35)11-34-10-15-5-6-19(38-4)24(29)23(15)25(34)36/h5-9,12H,10-11H2,1-4H3,(H,32,33)(H2,30,31,35,37)/t27-/m0/s1.
What are the key properties of N-[[(2S)-2-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]carbamoyl]formamide?
N-[[(2S)-2-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]carbamoyl]formamide has a molecular weight of 537.52 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-2-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]carbamoyl]formamide is sourced from PubChem (CID 88582139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).