N-(3,4-difluorophenyl)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine

C25H26F2N4O3S — CID 90406303

IUPACN-(3,4-difluorophenyl)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine
SMILESO=S(=O)(c1ccc(N2CCOCC2)nc1)N1CC(Nc2ccc(F)c(F)c2)C(c2ccccc2)C1
InChIInChI=1S/C25H26F2N4O3S/c26-22-8-6-19(14-23(22)27)29-24-17-31(16-21(24)18-4-2-1-3-5-18)35(32,33)20-7-9-25(28-15-20)30-10-12-34-13-11-30/h1-9,14-15,21,24,29H,10-13,16-17H2
InChIKeyMJBUZKFYCZHUOU-UHFFFAOYSA-N
MW500.57 g/mol
LogP3.47
Rot. Bonds6

About N-(3,4-difluorophenyl)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine

N-(3,4-difluorophenyl)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine (PubChem CID 90406303) has the molecular formula C25H26F2N4O3S and a molecular weight of 500.57 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine
PubChem CID90406303
Molecular FormulaC25H26F2N4O3S
Molecular Weight500.57 g/mol
Exact Mass500.17
IUPAC NameN-(3,4-difluorophenyl)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine
SMILESO=S(=O)(c1ccc(N2CCOCC2)nc1)N1CC(Nc2ccc(F)c(F)c2)C(c2ccccc2)C1
InChIInChI=1S/C25H26F2N4O3S/c26-22-8-6-19(14-23(22)27)29-24-17-31(16-21(24)18-4-2-1-3-5-18)35(32,33)20-7-9-25(28-15-20)30-10-12-34-13-11-30/h1-9,14-15,21,24,29H,10-13,16-17H2
InChIKeyMJBUZKFYCZHUOU-UHFFFAOYSA-N
XLogP3.47
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of N-(3,4-difluorophenyl)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine (CID 90406303) is N-(3,4-difluorophenyl)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine is O=S(=O)(c1ccc(N2CCOCC2)nc1)N1CC(Nc2ccc(F)c(F)c2)C(c2ccccc2)C1.
What is the InChIKey of N-(3,4-difluorophenyl)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is MJBUZKFYCZHUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O3S/c26-22-8-6-19(14-23(22)27)29-24-17-31(16-21(24)18-4-2-1-3-5-18)35(32,33)20-7-9-25(28-15-20)30-10-12-34-13-11-30/h1-9,14-15,21,24,29H,10-13,16-17H2.
What are the key properties of N-(3,4-difluorophenyl)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine?
N-(3,4-difluorophenyl)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 500.57 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90406303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).