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

C30H28ClFN4O2 — CID 69148605

IUPACN-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)N[C@@H](CCN2CC3CN(C(=O)c4c(F)cccc4Cl)CC3C2)c2ccccc2)cc1
InChIInChI=1S/C30H28ClFN4O2/c31-25-7-4-8-26(32)28(25)30(38)36-18-23-16-35(17-24(23)19-36)14-13-27(21-5-2-1-3-6-21)34-29(37)22-11-9-20(15-33)10-12-22/h1-12,23-24,27H,13-14,16-19H2,(H,34,37)/t23?,24?,27-/m0/s1
InChIKeyDNUZGOZFIBVJEG-CXTIUDGFSA-N
MW531.03 g/mol
LogP4.92
Rot. Bonds7

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

N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-cyanobenzamide (PubChem CID 69148605) has the molecular formula C30H28ClFN4O2 and a molecular weight of 531.03 g/mol. Its IUPAC name is N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-cyanobenzamide
PubChem CID69148605
Molecular FormulaC30H28ClFN4O2
Molecular Weight531.03 g/mol
Exact Mass530.19
IUPAC NameN-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)N[C@@H](CCN2CC3CN(C(=O)c4c(F)cccc4Cl)CC3C2)c2ccccc2)cc1
InChIInChI=1S/C30H28ClFN4O2/c31-25-7-4-8-26(32)28(25)30(38)36-18-23-16-35(17-24(23)19-36)14-13-27(21-5-2-1-3-6-21)34-29(37)22-11-9-20(15-33)10-12-22/h1-12,23-24,27H,13-14,16-19H2,(H,34,37)/t23?,24?,27-/m0/s1
InChIKeyDNUZGOZFIBVJEG-CXTIUDGFSA-N
XLogP4.92
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.03
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methylbenzamide
CID 69149143
N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]pyridine-4-carboxamide
CID 69147891
N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methoxybenzamide
CID 69146804
[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cycloheptane
CID 69149195
N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-methoxybenzamide
CID 69147495
N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylacetamide
CID 69146086
2-chloro-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-fluorobenzamide
CID 69146772
4-[[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]amino]-4-oxobutanoic acid
CID 69148907
3-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-1,1-di(propan-2-yl)urea
CID 69148461
N-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylpropanamide
CID 21076237
3-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-1,1-di(propan-2-yl)urea
CID 69148459
N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylpropanamide
CID 69147061

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-cyanobenzamide?
The IUPAC name of N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-cyanobenzamide (CID 69148605) is N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-cyanobenzamide.
What is the SMILES notation for N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-cyanobenzamide?
The canonical SMILES for N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-cyanobenzamide is N#Cc1ccc(C(=O)N[C@@H](CCN2CC3CN(C(=O)c4c(F)cccc4Cl)CC3C2)c2ccccc2)cc1.
What is the InChIKey of N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-cyanobenzamide?
The InChIKey is DNUZGOZFIBVJEG-CXTIUDGFSA-N. The full InChI is InChI=1S/C30H28ClFN4O2/c31-25-7-4-8-26(32)28(25)30(38)36-18-23-16-35(17-24(23)19-36)14-13-27(21-5-2-1-3-6-21)34-29(37)22-11-9-20(15-33)10-12-22/h1-12,23-24,27H,13-14,16-19H2,(H,34,37)/t23?,24?,27-/m0/s1.
What are the key properties of N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-cyanobenzamide?
N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-cyanobenzamide has a molecular weight of 531.03 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-cyanobenzamide is sourced from PubChem (CID 69148605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).