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

C25H18F2N4O3S — CID 68762348

IUPACN-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(F)c(F)c1)CN1C(=O)c2ccccc2C1=O)c1cc(-c2cn[nH]c2)cs1
InChIInChI=1S/C25H18F2N4O3S/c26-20-6-5-14(8-21(20)27)7-17(12-31-24(33)18-3-1-2-4-19(18)25(31)34)30-23(32)22-9-15(13-35-22)16-10-28-29-11-16/h1-6,8-11,13,17H,7,12H2,(H,28,29)(H,30,32)/t17-/m0/s1
InChIKeyDABDXGSNPOTCLT-KRWDZBQOSA-N
MW492.51 g/mol
LogP4.05
Rot. Bonds7

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

N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 68762348) has the molecular formula C25H18F2N4O3S and a molecular weight of 492.51 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-(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-(1H-pyrazol-4-yl)thiophene-2-carboxamide
PubChem CID68762348
Molecular FormulaC25H18F2N4O3S
Molecular Weight492.51 g/mol
Exact Mass492.11
IUPAC NameN-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(F)c(F)c1)CN1C(=O)c2ccccc2C1=O)c1cc(-c2cn[nH]c2)cs1
InChIInChI=1S/C25H18F2N4O3S/c26-20-6-5-14(8-21(20)27)7-17(12-31-24(33)18-3-1-2-4-19(18)25(31)34)30-23(32)22-9-15(13-35-22)16-10-28-29-11-16/h1-6,8-11,13,17H,7,12H2,(H,28,29)(H,30,32)/t17-/m0/s1
InChIKeyDABDXGSNPOTCLT-KRWDZBQOSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(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-(1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 68762348) is N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-(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-(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-(1H-pyrazol-4-yl)thiophene-2-carboxamide is O=C(N[C@@H](Cc1ccc(F)c(F)c1)CN1C(=O)c2ccccc2C1=O)c1cc(-c2cn[nH]c2)cs1.
What is the InChIKey of N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The InChIKey is DABDXGSNPOTCLT-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H18F2N4O3S/c26-20-6-5-14(8-21(20)27)7-17(12-31-24(33)18-3-1-2-4-19(18)25(31)34)30-23(32)22-9-15(13-35-22)16-10-28-29-11-16/h1-6,8-11,13,17H,7,12H2,(H,28,29)(H,30,32)/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-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-(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-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 68762348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).