N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methoxythiophene-3-carboxamide

C28H29ClFN3O3S — CID 90763408

IUPACN-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methoxythiophene-3-carboxamide
SMILESCOc1cscc1C(=O)NC(CCN1CC2CN(C(=O)c3c(F)cccc3Cl)C[C@@H]2C1)c1ccccc1
InChIInChI=1S/C28H29ClFN3O3S/c1-36-25-17-37-16-21(25)27(34)31-24(18-6-3-2-4-7-18)10-11-32-12-19-14-33(15-20(19)13-32)28(35)26-22(29)8-5-9-23(26)30/h2-9,16-17,19-20,24H,10-15H2,1H3,(H,31,34)/t19-,20?,24?/m0/s1
InChIKeyIAUUWGFIRRNLQC-HDJSMCDHSA-N
MW542.08 g/mol
LogP5.11
Rot. Bonds8

About N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methoxythiophene-3-carboxamide

N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methoxythiophene-3-carboxamide (PubChem CID 90763408) has the molecular formula C28H29ClFN3O3S and a molecular weight of 542.08 g/mol. Its IUPAC name is N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methoxythiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methoxythiophene-3-carboxamide
PubChem CID90763408
Molecular FormulaC28H29ClFN3O3S
Molecular Weight542.08 g/mol
Exact Mass541.16
IUPAC NameN-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methoxythiophene-3-carboxamide
SMILESCOc1cscc1C(=O)NC(CCN1CC2CN(C(=O)c3c(F)cccc3Cl)C[C@@H]2C1)c1ccccc1
InChIInChI=1S/C28H29ClFN3O3S/c1-36-25-17-37-16-21(25)27(34)31-24(18-6-3-2-4-7-18)10-11-32-12-19-14-33(15-20(19)13-32)28(35)26-22(29)8-5-9-23(26)30/h2-9,16-17,19-20,24H,10-15H2,1H3,(H,31,34)/t19-,20?,24?/m0/s1
InChIKeyIAUUWGFIRRNLQC-HDJSMCDHSA-N
XLogP5.11
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.08
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methoxythiophene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methoxythiophene-3-carboxamide?
The IUPAC name of N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methoxythiophene-3-carboxamide (CID 90763408) is N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methoxythiophene-3-carboxamide.
What is the SMILES notation for N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methoxythiophene-3-carboxamide?
The canonical SMILES for N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methoxythiophene-3-carboxamide is COc1cscc1C(=O)NC(CCN1CC2CN(C(=O)c3c(F)cccc3Cl)C[C@@H]2C1)c1ccccc1.
What is the InChIKey of N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methoxythiophene-3-carboxamide?
The InChIKey is IAUUWGFIRRNLQC-HDJSMCDHSA-N. The full InChI is InChI=1S/C28H29ClFN3O3S/c1-36-25-17-37-16-21(25)27(34)31-24(18-6-3-2-4-7-18)10-11-32-12-19-14-33(15-20(19)13-32)28(35)26-22(29)8-5-9-23(26)30/h2-9,16-17,19-20,24H,10-15H2,1H3,(H,31,34)/t19-,20?,24?/m0/s1.
What are the key properties of N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methoxythiophene-3-carboxamide?
N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methoxythiophene-3-carboxamide has a molecular weight of 542.08 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methoxythiophene-3-carboxamide is sourced from PubChem (CID 90763408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).