(3R,4S)-N-[[2-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

C26H26FN5O2S — CID 90404352

IUPAC(3R,4S)-N-[[2-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCc3cccnc3-c3ccc(F)cc3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C26H26FN5O2S/c1-31-17-25(30-18-31)35(33,34)32-15-23(19-6-3-2-4-7-19)24(16-32)29-14-21-8-5-13-28-26(21)20-9-11-22(27)12-10-20/h2-13,17-18,23-24,29H,14-16H2,1H3/t23-,24+/m1/s1
InChIKeyVFKJXSBWVVZYJD-RPWUZVMVSA-N
MW491.59 g/mol
LogP3.57
Rot. Bonds7

About (3R,4S)-N-[[2-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

(3R,4S)-N-[[2-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 90404352) has the molecular formula C26H26FN5O2S and a molecular weight of 491.59 g/mol. Its IUPAC name is (3R,4S)-N-[[2-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-[[2-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID90404352
Molecular FormulaC26H26FN5O2S
Molecular Weight491.59 g/mol
Exact Mass491.18
IUPAC Name(3R,4S)-N-[[2-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCc3cccnc3-c3ccc(F)cc3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C26H26FN5O2S/c1-31-17-25(30-18-31)35(33,34)32-15-23(19-6-3-2-4-7-19)24(16-32)29-14-21-8-5-13-28-26(21)20-9-11-22(27)12-10-20/h2-13,17-18,23-24,29H,14-16H2,1H3/t23-,24+/m1/s1
InChIKeyVFKJXSBWVVZYJD-RPWUZVMVSA-N
XLogP3.57
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-N-[[2-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine 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 (3R,4S)-N-[[2-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-[[2-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 90404352) is (3R,4S)-N-[[2-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-[[2-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-[[2-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](NCc3cccnc3-c3ccc(F)cc3)[C@@H](c3ccccc3)C2)c1.
What is the InChIKey of (3R,4S)-N-[[2-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is VFKJXSBWVVZYJD-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H26FN5O2S/c1-31-17-25(30-18-31)35(33,34)32-15-23(19-6-3-2-4-7-19)24(16-32)29-14-21-8-5-13-28-26(21)20-9-11-22(27)12-10-20/h2-13,17-18,23-24,29H,14-16H2,1H3/t23-,24+/m1/s1.
What are the key properties of (3R,4S)-N-[[2-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
(3R,4S)-N-[[2-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 491.59 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[2-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90404352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).