N-[(3aR,6aS)-1-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-4,5-dimethoxy-2-methylbenzamide

C29H28F3N3O4 — CID 171684678

IUPACN-[(3aR,6aS)-1-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-4,5-dimethoxy-2-methylbenzamide
SMILESCOc1cc(C)c(C(=O)N[C@@]23CCC[C@@H]2N(C(=O)c2ccc(F)c(-c4c(F)cccc4F)n2)CC3)cc1OC
InChIInChI=1S/C29H28F3N3O4/c1-16-14-22(38-2)23(39-3)15-17(16)27(36)34-29-11-5-8-24(29)35(13-12-29)28(37)21-10-9-20(32)26(33-21)25-18(30)6-4-7-19(25)31/h4,6-7,9-10,14-15,24H,5,8,11-13H2,1-3H3,(H,34,36)/t24-,29+/m0/s1
InChIKeyWBOKBIFHNRTBLW-PWUYWRBVSA-N
MW539.55 g/mol
LogP5.06
Rot. Bonds6

About N-[(3aR,6aS)-1-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-4,5-dimethoxy-2-methylbenzamide

N-[(3aR,6aS)-1-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-4,5-dimethoxy-2-methylbenzamide (PubChem CID 171684678) has the molecular formula C29H28F3N3O4 and a molecular weight of 539.55 g/mol. Its IUPAC name is N-[(3aR,6aS)-1-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-4,5-dimethoxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-1-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-4,5-dimethoxy-2-methylbenzamide
PubChem CID171684678
Molecular FormulaC29H28F3N3O4
Molecular Weight539.55 g/mol
Exact Mass539.20
IUPAC NameN-[(3aR,6aS)-1-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-4,5-dimethoxy-2-methylbenzamide
SMILESCOc1cc(C)c(C(=O)N[C@@]23CCC[C@@H]2N(C(=O)c2ccc(F)c(-c4c(F)cccc4F)n2)CC3)cc1OC
InChIInChI=1S/C29H28F3N3O4/c1-16-14-22(38-2)23(39-3)15-17(16)27(36)34-29-11-5-8-24(29)35(13-12-29)28(37)21-10-9-20(32)26(33-21)25-18(30)6-4-7-19(25)31/h4,6-7,9-10,14-15,24H,5,8,11-13H2,1-3H3,(H,34,36)/t24-,29+/m0/s1
InChIKeyWBOKBIFHNRTBLW-PWUYWRBVSA-N
XLogP5.06
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3aR,6aS)-1-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-4,5-dimethoxy-2-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-1-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-4,5-dimethoxy-2-methylbenzamide?
The IUPAC name of N-[(3aR,6aS)-1-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-4,5-dimethoxy-2-methylbenzamide (CID 171684678) is N-[(3aR,6aS)-1-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-4,5-dimethoxy-2-methylbenzamide.
What is the SMILES notation for N-[(3aR,6aS)-1-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-4,5-dimethoxy-2-methylbenzamide?
The canonical SMILES for N-[(3aR,6aS)-1-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-4,5-dimethoxy-2-methylbenzamide is COc1cc(C)c(C(=O)N[C@@]23CCC[C@@H]2N(C(=O)c2ccc(F)c(-c4c(F)cccc4F)n2)CC3)cc1OC.
What is the InChIKey of N-[(3aR,6aS)-1-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-4,5-dimethoxy-2-methylbenzamide?
The InChIKey is WBOKBIFHNRTBLW-PWUYWRBVSA-N. The full InChI is InChI=1S/C29H28F3N3O4/c1-16-14-22(38-2)23(39-3)15-17(16)27(36)34-29-11-5-8-24(29)35(13-12-29)28(37)21-10-9-20(32)26(33-21)25-18(30)6-4-7-19(25)31/h4,6-7,9-10,14-15,24H,5,8,11-13H2,1-3H3,(H,34,36)/t24-,29+/m0/s1.
What are the key properties of N-[(3aR,6aS)-1-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-4,5-dimethoxy-2-methylbenzamide?
N-[(3aR,6aS)-1-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-4,5-dimethoxy-2-methylbenzamide has a molecular weight of 539.55 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-1-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-4,5-dimethoxy-2-methylbenzamide is sourced from PubChem (CID 171684678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).