N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-methyl-5-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide

C27H22F2N4O3S — CID 68763957

IUPACN-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-methyl-5-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)CN2C(=O)c3ccccc3C2=O)sc1-c1cn[nH]c1C
InChIInChI=1S/C27H22F2N4O3S/c1-14-9-23(37-24(14)20-12-30-32-15(20)2)25(34)31-17(10-16-7-8-21(28)22(29)11-16)13-33-26(35)18-5-3-4-6-19(18)27(33)36/h3-9,11-12,17H,10,13H2,1-2H3,(H,30,32)(H,31,34)/t17-/m0/s1
InChIKeyVNWOMIHYHPUBRC-KRWDZBQOSA-N
MW520.56 g/mol
LogP4.67
Rot. Bonds7

About N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-methyl-5-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide

N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-methyl-5-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 68763957) has the molecular formula C27H22F2N4O3S and a molecular weight of 520.56 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-methyl-5-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-methyl-5-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
PubChem CID68763957
Molecular FormulaC27H22F2N4O3S
Molecular Weight520.56 g/mol
Exact Mass520.14
IUPAC NameN-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-methyl-5-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)CN2C(=O)c3ccccc3C2=O)sc1-c1cn[nH]c1C
InChIInChI=1S/C27H22F2N4O3S/c1-14-9-23(37-24(14)20-12-30-32-15(20)2)25(34)31-17(10-16-7-8-21(28)22(29)11-16)13-33-26(35)18-5-3-4-6-19(18)27(33)36/h3-9,11-12,17H,10,13H2,1-2H3,(H,30,32)(H,31,34)/t17-/m0/s1
InChIKeyVNWOMIHYHPUBRC-KRWDZBQOSA-N
XLogP4.67
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-methyl-5-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-methyl-5-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 68763957) is N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-methyl-5-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-methyl-5-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-methyl-5-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide is Cc1cc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)CN2C(=O)c3ccccc3C2=O)sc1-c1cn[nH]c1C.
What is the InChIKey of N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-methyl-5-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide?
The InChIKey is VNWOMIHYHPUBRC-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H22F2N4O3S/c1-14-9-23(37-24(14)20-12-30-32-15(20)2)25(34)31-17(10-16-7-8-21(28)22(29)11-16)13-33-26(35)18-5-3-4-6-19(18)27(33)36/h3-9,11-12,17H,10,13H2,1-2H3,(H,30,32)(H,31,34)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-methyl-5-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide?
N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-methyl-5-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 520.56 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-methyl-5-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 68763957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).