4-[(3S)-3-[2-(3-cyclopropylphenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid

About 4-[(3S)-3-[2-(3-cyclopropylphenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid

4-[(3S)-3-[2-(3-cyclopropylphenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid (PubChem CID 175846839) has the molecular formula C29H35F2N5O4S and a molecular weight of 587.69 g/mol. Its IUPAC name is 4-[(3S)-3-[2-(3-cyclopropylphenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid.

Molecular Properties

Compound Name	4-[(3S)-3-[2-(3-cyclopropylphenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
PubChem CID	175846839
Molecular Formula	C29H35F2N5O4S
Molecular Weight	587.69 g/mol
Exact Mass	587.24
IUPAC Name	4-[(3S)-3-[2-(3-cyclopropylphenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
SMILES	CN(C)[C@@]1(CCc2cccc(C3CC3)c2)CCCN(c2cc(F)c(S(=O)(=O)Nc3ccncn3)c(F)c2)C1.O=CO
InChI	InChI=1S/C28H33F2N5O2S.CH2O2/c1-34(2)28(12-9-20-5-3-6-22(15-20)21-7-8-21)11-4-14-35(18-28)23-16-24(29)27(25(30)17-23)38(36,37)33-26-10-13-31-19-32-26;2-1-3/h3,5-6,10,13,15-17,19,21H,4,7-9,11-12,14,18H2,1-2H3,(H,31,32,33);1H,(H,2,3)/t28-;/m1./s1
InChIKey	GARDEIWAEIWRHD-LNLSOMNWSA-N
XLogP	4.67
TPSA	115.73 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[2-(3-cyclopropylphenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid?

The IUPAC name of 4-[(3S)-3-[2-(3-cyclopropylphenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid (CID 175846839) is 4-[(3S)-3-[2-(3-cyclopropylphenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid.

What is the SMILES notation for 4-[(3S)-3-[2-(3-cyclopropylphenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid?

The canonical SMILES for 4-[(3S)-3-[2-(3-cyclopropylphenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid is CN(C)[C@@]1(CCc2cccc(C3CC3)c2)CCCN(c2cc(F)c(S(=O)(=O)Nc3ccncn3)c(F)c2)C1.O=CO.

What is the InChIKey of 4-[(3S)-3-[2-(3-cyclopropylphenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid?

The InChIKey is GARDEIWAEIWRHD-LNLSOMNWSA-N. The full InChI is InChI=1S/C28H33F2N5O2S.CH2O2/c1-34(2)28(12-9-20-5-3-6-22(15-20)21-7-8-21)11-4-14-35(18-28)23-16-24(29)27(25(30)17-23)38(36,37)33-26-10-13-31-19-32-26;2-1-3/h3,5-6,10,13,15-17,19,21H,4,7-9,11-12,14,18H2,1-2H3,(H,31,32,33);1H,(H,2,3)/t28-;/m1./s1.

What are the key properties of 4-[(3S)-3-[2-(3-cyclopropylphenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid?

4-[(3S)-3-[2-(3-cyclopropylphenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid has a molecular weight of 587.69 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[2-(3-cyclopropylphenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid is sourced from PubChem (CID 175846839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).