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

C28H28ClFN4O2 — CID 69147891

IUPACN-[(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
SMILESO=C(N[C@@H](CCN1CC2CN(C(=O)c3c(F)cccc3Cl)CC2C1)c1ccccc1)c1ccncc1
InChIInChI=1S/C28H28ClFN4O2/c29-23-7-4-8-24(30)26(23)28(36)34-17-21-15-33(16-22(21)18-34)14-11-25(19-5-2-1-3-6-19)32-27(35)20-9-12-31-13-10-20/h1-10,12-13,21-22,25H,11,14-18H2,(H,32,35)/t21?,22?,25-/m0/s1
InChIKeyCZRVHDAUVCMWNR-OWWUNANSSA-N
MW507.01 g/mol
LogP4.44
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]pyridine-4-carboxamide

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 (PubChem CID 69147891) has the molecular formula C28H28ClFN4O2 and a molecular weight of 507.01 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]pyridine-4-carboxamide.

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]pyridine-4-carboxamide
PubChem CID69147891
Molecular FormulaC28H28ClFN4O2
Molecular Weight507.01 g/mol
Exact Mass506.19
IUPAC NameN-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]pyridine-4-carboxamide
SMILESO=C(N[C@@H](CCN1CC2CN(C(=O)c3c(F)cccc3Cl)CC2C1)c1ccccc1)c1ccncc1
InChIInChI=1S/C28H28ClFN4O2/c29-23-7-4-8-24(30)26(23)28(36)34-17-21-15-33(16-22(21)18-34)14-11-25(19-5-2-1-3-6-19)32-27(35)20-9-12-31-13-10-20/h1-10,12-13,21-22,25H,11,14-18H2,(H,32,35)/t21?,22?,25-/m0/s1
InChIKeyCZRVHDAUVCMWNR-OWWUNANSSA-N
XLogP4.44
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.01
LogP ≤ 54.44
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]pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]pyridine-4-carboxamide?
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]pyridine-4-carboxamide (CID 69147891) is 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.
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]pyridine-4-carboxamide?
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]pyridine-4-carboxamide is O=C(N[C@@H](CCN1CC2CN(C(=O)c3c(F)cccc3Cl)CC2C1)c1ccccc1)c1ccncc1.
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]pyridine-4-carboxamide?
The InChIKey is CZRVHDAUVCMWNR-OWWUNANSSA-N. The full InChI is InChI=1S/C28H28ClFN4O2/c29-23-7-4-8-24(30)26(23)28(36)34-17-21-15-33(16-22(21)18-34)14-11-25(19-5-2-1-3-6-19)32-27(35)20-9-12-31-13-10-20/h1-10,12-13,21-22,25H,11,14-18H2,(H,32,35)/t21?,22?,25-/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]pyridine-4-carboxamide?
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 has a molecular weight of 507.01 g/mol, XLogP of 4.44, 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]pyridine-4-carboxamide is sourced from PubChem (CID 69147891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).