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

C27H22F2N4O3S — CID 68765271

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

N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-methyl-4-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 68765271) 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]-5-methyl-4-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-methyl-4-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
• PubChem CID: 68765271
• Molecular Formula: C27H22F2N4O3S
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.14
• IUPAC Name: N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-methyl-4-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
• SMILES: Cc1[nH]ncc1-c1cc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)CN2C(=O)c3ccccc3C2=O)sc1C
• InChI: InChI=1S/C27H22F2N4O3S/c1-14-21(12-30-32-14)20-11-24(37-15(20)2)25(34)31-17(9-16-7-8-22(28)23(29)10-16)13-33-26(35)18-5-3-4-6-19(18)27(33)36/h3-8,10-12,17H,9,13H2,1-2H3,(H,30,32)(H,31,34)/t17-/m0/s1
• InChIKey: USNCKJUFECGYEL-KRWDZBQOSA-N
• XLogP: 4.67
• TPSA: 95.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-methyl-4-(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]-5-methyl-4-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 68765271) is N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-methyl-4-(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]-5-methyl-4-(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]-5-methyl-4-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide is Cc1[nH]ncc1-c1cc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)CN2C(=O)c3ccccc3C2=O)sc1C.

What is the InChIKey of N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-methyl-4-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide?

The InChIKey is USNCKJUFECGYEL-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H22F2N4O3S/c1-14-21(12-30-32-14)20-11-24(37-15(20)2)25(34)31-17(9-16-7-8-22(28)23(29)10-16)13-33-26(35)18-5-3-4-6-19(18)27(33)36/h3-8,10-12,17H,9,13H2,1-2H3,(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]-5-methyl-4-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide?

N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-methyl-4-(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]-5-methyl-4-(5-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 68765271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).