2-(4,4-difluoroazepan-1-yl)-5-[3-(dimethylamino)prop-1-ynyl]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide

C25H31F2N5O2S — CID 169125019

IUPAC2-(4,4-difluoroazepan-1-yl)-5-[3-(dimethylamino)prop-1-ynyl]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
SMILES[H]N=[S@](C)(=O)c1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)ncc(C#CCN(C)C)c2C)c1
InChIInChI=1S/C25H31F2N5O2S/c1-18-19(8-6-13-31(2)3)17-29-23(32-14-7-11-25(26,27)12-15-32)22(18)24(33)30-20-9-5-10-21(16-20)35(4,28)34/h5,9-10,16-17,28H,7,11-15H2,1-4H3,(H,30,33)/t35-/m1/s1
InChIKeyVVFIOSUNHLZTDO-PGUFJCEWSA-N
MW503.62 g/mol
LogP4.22
Rot. Bonds5

About 2-(4,4-difluoroazepan-1-yl)-5-[3-(dimethylamino)prop-1-ynyl]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide

2-(4,4-difluoroazepan-1-yl)-5-[3-(dimethylamino)prop-1-ynyl]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide (PubChem CID 169125019) has the molecular formula C25H31F2N5O2S and a molecular weight of 503.62 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-5-[3-(dimethylamino)prop-1-ynyl]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-5-[3-(dimethylamino)prop-1-ynyl]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
PubChem CID169125019
Molecular FormulaC25H31F2N5O2S
Molecular Weight503.62 g/mol
Exact Mass503.22
IUPAC Name2-(4,4-difluoroazepan-1-yl)-5-[3-(dimethylamino)prop-1-ynyl]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
SMILES[H]N=[S@](C)(=O)c1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)ncc(C#CCN(C)C)c2C)c1
InChIInChI=1S/C25H31F2N5O2S/c1-18-19(8-6-13-31(2)3)17-29-23(32-14-7-11-25(26,27)12-15-32)22(18)24(33)30-20-9-5-10-21(16-20)35(4,28)34/h5,9-10,16-17,28H,7,11-15H2,1-4H3,(H,30,33)/t35-/m1/s1
InChIKeyVVFIOSUNHLZTDO-PGUFJCEWSA-N
XLogP4.22
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-5-[3-(dimethylamino)prop-1-ynyl]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-5-[3-(dimethylamino)prop-1-ynyl]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide (CID 169125019) is 2-(4,4-difluoroazepan-1-yl)-5-[3-(dimethylamino)prop-1-ynyl]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-5-[3-(dimethylamino)prop-1-ynyl]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-5-[3-(dimethylamino)prop-1-ynyl]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide is [H]N=[S@](C)(=O)c1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)ncc(C#CCN(C)C)c2C)c1.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-5-[3-(dimethylamino)prop-1-ynyl]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide?
The InChIKey is VVFIOSUNHLZTDO-PGUFJCEWSA-N. The full InChI is InChI=1S/C25H31F2N5O2S/c1-18-19(8-6-13-31(2)3)17-29-23(32-14-7-11-25(26,27)12-15-32)22(18)24(33)30-20-9-5-10-21(16-20)35(4,28)34/h5,9-10,16-17,28H,7,11-15H2,1-4H3,(H,30,33)/t35-/m1/s1.
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-5-[3-(dimethylamino)prop-1-ynyl]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide?
2-(4,4-difluoroazepan-1-yl)-5-[3-(dimethylamino)prop-1-ynyl]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide has a molecular weight of 503.62 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-5-[3-(dimethylamino)prop-1-ynyl]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 169125019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).