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

C28H28Cl2FN3O3S — CID 90827792

IUPACN-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-5-chloro-4-methoxythiophene-3-carboxamide
SMILESCOc1c(C(=O)NC(CCN2CC3CN(C(=O)c4c(F)cccc4Cl)C[C@@H]3C2)c2ccccc2)csc1Cl
InChIInChI=1S/C28H28Cl2FN3O3S/c1-37-25-20(16-38-26(25)30)27(35)32-23(17-6-3-2-4-7-17)10-11-33-12-18-14-34(15-19(18)13-33)28(36)24-21(29)8-5-9-22(24)31/h2-9,16,18-19,23H,10-15H2,1H3,(H,32,35)/t18-,19?,23?/m0/s1
InChIKeyIRWZNROHHUNWKT-HGCBZUSOSA-N
MW576.52 g/mol
LogP5.77
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]-5-chloro-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]-5-chloro-4-methoxythiophene-3-carboxamide (PubChem CID 90827792) has the molecular formula C28H28Cl2FN3O3S and a molecular weight of 576.52 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]-5-chloro-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]-5-chloro-4-methoxythiophene-3-carboxamide
PubChem CID90827792
Molecular FormulaC28H28Cl2FN3O3S
Molecular Weight576.52 g/mol
Exact Mass575.12
IUPAC NameN-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-5-chloro-4-methoxythiophene-3-carboxamide
SMILESCOc1c(C(=O)NC(CCN2CC3CN(C(=O)c4c(F)cccc4Cl)C[C@@H]3C2)c2ccccc2)csc1Cl
InChIInChI=1S/C28H28Cl2FN3O3S/c1-37-25-20(16-38-26(25)30)27(35)32-23(17-6-3-2-4-7-17)10-11-33-12-18-14-34(15-19(18)13-33)28(36)24-21(29)8-5-9-22(24)31/h2-9,16,18-19,23H,10-15H2,1H3,(H,32,35)/t18-,19?,23?/m0/s1
InChIKeyIRWZNROHHUNWKT-HGCBZUSOSA-N
XLogP5.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.52
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-5-chloro-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]-5-chloro-4-methoxythiophene-3-carboxamide (CID 90827792) is N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-5-chloro-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]-5-chloro-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]-5-chloro-4-methoxythiophene-3-carboxamide is COc1c(C(=O)NC(CCN2CC3CN(C(=O)c4c(F)cccc4Cl)C[C@@H]3C2)c2ccccc2)csc1Cl.
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]-5-chloro-4-methoxythiophene-3-carboxamide?
The InChIKey is IRWZNROHHUNWKT-HGCBZUSOSA-N. The full InChI is InChI=1S/C28H28Cl2FN3O3S/c1-37-25-20(16-38-26(25)30)27(35)32-23(17-6-3-2-4-7-17)10-11-33-12-18-14-34(15-19(18)13-33)28(36)24-21(29)8-5-9-22(24)31/h2-9,16,18-19,23H,10-15H2,1H3,(H,32,35)/t18-,19?,23?/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]-5-chloro-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]-5-chloro-4-methoxythiophene-3-carboxamide has a molecular weight of 576.52 g/mol, XLogP of 5.77, 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]-5-chloro-4-methoxythiophene-3-carboxamide is sourced from PubChem (CID 90827792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).