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

C27H22F2N4O3S — CID 68759974

IUPACN-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-ethyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESCCc1sc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)CN2C(=O)c3ccccc3C2=O)cc1-c1cn[nH]c1
InChIInChI=1S/C27H22F2N4O3S/c1-2-23-20(16-12-30-31-13-16)11-24(37-23)25(34)32-17(9-15-7-8-21(28)22(29)10-15)14-33-26(35)18-5-3-4-6-19(18)27(33)36/h3-8,10-13,17H,2,9,14H2,1H3,(H,30,31)(H,32,34)/t17-/m0/s1
InChIKeyPNOPQGIHVCIWKO-KRWDZBQOSA-N
MW520.56 g/mol
LogP4.62
Rot. Bonds8

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

N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-ethyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 68759974) 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-ethyl-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]-5-ethyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide
PubChem CID68759974
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]-5-ethyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESCCc1sc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)CN2C(=O)c3ccccc3C2=O)cc1-c1cn[nH]c1
InChIInChI=1S/C27H22F2N4O3S/c1-2-23-20(16-12-30-31-13-16)11-24(37-23)25(34)32-17(9-15-7-8-21(28)22(29)10-15)14-33-26(35)18-5-3-4-6-19(18)27(33)36/h3-8,10-13,17H,2,9,14H2,1H3,(H,30,31)(H,32,34)/t17-/m0/s1
InChIKeyPNOPQGIHVCIWKO-KRWDZBQOSA-N
XLogP4.62
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 54.62
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]-5-ethyl-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]-5-ethyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 68759974) is N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-ethyl-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]-5-ethyl-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]-5-ethyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide is CCc1sc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)CN2C(=O)c3ccccc3C2=O)cc1-c1cn[nH]c1.
What is the InChIKey of N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-ethyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The InChIKey is PNOPQGIHVCIWKO-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H22F2N4O3S/c1-2-23-20(16-12-30-31-13-16)11-24(37-23)25(34)32-17(9-15-7-8-21(28)22(29)10-15)14-33-26(35)18-5-3-4-6-19(18)27(33)36/h3-8,10-13,17H,2,9,14H2,1H3,(H,30,31)(H,32,34)/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-ethyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-ethyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 520.56 g/mol, XLogP of 4.62, 8 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-ethyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 68759974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).