N-[(3S,4R)-4-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide

C21H26F2N4O — CID 146643591

IUPACN-[(3S,4R)-4-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(CC(=O)N[C@@H]2CNC[C@H]2c2ccc(C(C)(F)F)nc2)cc1
InChIInChI=1S/C21H26F2N4O/c1-21(22,23)19-9-6-15(11-25-19)17-12-24-13-18(17)26-20(28)10-14-4-7-16(8-5-14)27(2)3/h4-9,11,17-18,24H,10,12-13H2,1-3H3,(H,26,28)/t17-,18+/m0/s1
InChIKeyVXQJTHZMLYGLSR-ZWKOTPCHSA-N
MW388.46 g/mol
LogP2.67
Rot. Bonds6

About N-[(3S,4R)-4-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide

N-[(3S,4R)-4-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide (PubChem CID 146643591) has the molecular formula C21H26F2N4O and a molecular weight of 388.46 g/mol. Its IUPAC name is N-[(3S,4R)-4-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
PubChem CID146643591
Molecular FormulaC21H26F2N4O
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC NameN-[(3S,4R)-4-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(CC(=O)N[C@@H]2CNC[C@H]2c2ccc(C(C)(F)F)nc2)cc1
InChIInChI=1S/C21H26F2N4O/c1-21(22,23)19-9-6-15(11-25-19)17-12-24-13-18(17)26-20(28)10-14-4-7-16(8-5-14)27(2)3/h4-9,11,17-18,24H,10,12-13H2,1-3H3,(H,26,28)/t17-,18+/m0/s1
InChIKeyVXQJTHZMLYGLSR-ZWKOTPCHSA-N
XLogP2.67
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N-[(3S,4R)-4-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide 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-[(3S,4R)-4-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of N-[(3S,4R)-4-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide (CID 146643591) is N-[(3S,4R)-4-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for N-[(3S,4R)-4-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for N-[(3S,4R)-4-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide is CN(C)c1ccc(CC(=O)N[C@@H]2CNC[C@H]2c2ccc(C(C)(F)F)nc2)cc1.
What is the InChIKey of N-[(3S,4R)-4-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is VXQJTHZMLYGLSR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H26F2N4O/c1-21(22,23)19-9-6-15(11-25-19)17-12-24-13-18(17)26-20(28)10-14-4-7-16(8-5-14)27(2)3/h4-9,11,17-18,24H,10,12-13H2,1-3H3,(H,26,28)/t17-,18+/m0/s1.
What are the key properties of N-[(3S,4R)-4-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
N-[(3S,4R)-4-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 388.46 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 146643591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).