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

C25H18F2N4O3S — CID 90730899

IUPACN-[1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESO=C(NC(Cc1ccc(F)c(F)c1)CN1C(=O)c2ccccc2C1=O)c1ccc(-c2cn[nH]c2)s1
InChIInChI=1S/C25H18F2N4O3S/c26-19-6-5-14(10-20(19)27)9-16(13-31-24(33)17-3-1-2-4-18(17)25(31)34)30-23(32)22-8-7-21(35-22)15-11-28-29-12-15/h1-8,10-12,16H,9,13H2,(H,28,29)(H,30,32)
InChIKeyQXSUEDNHKYORMP-UHFFFAOYSA-N
MW492.51 g/mol
LogP4.05
Rot. Bonds7

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

N-[1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 90730899) has the molecular formula C25H18F2N4O3S and a molecular weight of 492.51 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
PubChem CID90730899
Molecular FormulaC25H18F2N4O3S
Molecular Weight492.51 g/mol
Exact Mass492.11
IUPAC NameN-[1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESO=C(NC(Cc1ccc(F)c(F)c1)CN1C(=O)c2ccccc2C1=O)c1ccc(-c2cn[nH]c2)s1
InChIInChI=1S/C25H18F2N4O3S/c26-19-6-5-14(10-20(19)27)9-16(13-31-24(33)17-3-1-2-4-18(17)25(31)34)30-23(32)22-8-7-21(35-22)15-11-28-29-12-15/h1-8,10-12,16H,9,13H2,(H,28,29)(H,30,32)
InChIKeyQXSUEDNHKYORMP-UHFFFAOYSA-N
XLogP4.05
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.05
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-[1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 90730899) is N-[1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is O=C(NC(Cc1ccc(F)c(F)c1)CN1C(=O)c2ccccc2C1=O)c1ccc(-c2cn[nH]c2)s1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The InChIKey is QXSUEDNHKYORMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N4O3S/c26-19-6-5-14(10-20(19)27)9-16(13-31-24(33)17-3-1-2-4-18(17)25(31)34)30-23(32)22-8-7-21(35-22)15-11-28-29-12-15/h1-8,10-12,16H,9,13H2,(H,28,29)(H,30,32).
What are the key properties of N-[1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
N-[1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 492.51 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 90730899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).