N-[(2S)-4-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-cyano-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide

C32H40FN5O — CID 15986351

IUPACN-[(2S)-4-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-cyano-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESCN(C[C@@H](CCN1CC(N2CC3CNCC3C2)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2c1CCCC2
InChIInChI=1S/C32H40FN5O/c1-36(32(39)31-13-22(14-34)12-24-4-2-3-5-30(24)31)17-25(23-6-8-28(33)9-7-23)10-11-37-20-29(21-37)38-18-26-15-35-16-27(26)19-38/h6-9,12-13,25-27,29,35H,2-5,10-11,15-21H2,1H3/t25-,26?,27?/m1/s1
InChIKeyAZVHXRYHTHLNHK-FKDZAPPDSA-N
MW529.70 g/mol
LogP3.66
Rot. Bonds8

About N-[(2S)-4-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-cyano-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide

N-[(2S)-4-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-cyano-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide (PubChem CID 15986351) has the molecular formula C32H40FN5O and a molecular weight of 529.70 g/mol. Its IUPAC name is N-[(2S)-4-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-cyano-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-cyano-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
PubChem CID15986351
Molecular FormulaC32H40FN5O
Molecular Weight529.70 g/mol
Exact Mass529.32
IUPAC NameN-[(2S)-4-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-cyano-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESCN(C[C@@H](CCN1CC(N2CC3CNCC3C2)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2c1CCCC2
InChIInChI=1S/C32H40FN5O/c1-36(32(39)31-13-22(14-34)12-24-4-2-3-5-30(24)31)17-25(23-6-8-28(33)9-7-23)10-11-37-20-29(21-37)38-18-26-15-35-16-27(26)19-38/h6-9,12-13,25-27,29,35H,2-5,10-11,15-21H2,1H3/t25-,26?,27?/m1/s1
InChIKeyAZVHXRYHTHLNHK-FKDZAPPDSA-N
XLogP3.66
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.70
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-4-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-cyano-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-cyano-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The IUPAC name of N-[(2S)-4-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-cyano-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide (CID 15986351) is N-[(2S)-4-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-cyano-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide.
What is the SMILES notation for N-[(2S)-4-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-cyano-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The canonical SMILES for N-[(2S)-4-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-cyano-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide is CN(C[C@@H](CCN1CC(N2CC3CNCC3C2)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2c1CCCC2.
What is the InChIKey of N-[(2S)-4-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-cyano-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The InChIKey is AZVHXRYHTHLNHK-FKDZAPPDSA-N. The full InChI is InChI=1S/C32H40FN5O/c1-36(32(39)31-13-22(14-34)12-24-4-2-3-5-30(24)31)17-25(23-6-8-28(33)9-7-23)10-11-37-20-29(21-37)38-18-26-15-35-16-27(26)19-38/h6-9,12-13,25-27,29,35H,2-5,10-11,15-21H2,1H3/t25-,26?,27?/m1/s1.
What are the key properties of N-[(2S)-4-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-cyano-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
N-[(2S)-4-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-cyano-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide has a molecular weight of 529.70 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-cyano-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 15986351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).