(3R,4S)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

C26H26FN5O2S — CID 90405882

IUPAC(3R,4S)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCc3cncc(-c4ccc(F)cc4)c3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C26H26FN5O2S/c1-31-17-26(30-18-31)35(33,34)32-15-24(21-5-3-2-4-6-21)25(16-32)29-13-19-11-22(14-28-12-19)20-7-9-23(27)10-8-20/h2-12,14,17-18,24-25,29H,13,15-16H2,1H3/t24-,25+/m1/s1
InChIKeyMPNWIWNZZUDWBA-RPBOFIJWSA-N
MW491.59 g/mol
LogP3.57
Rot. Bonds7

About (3R,4S)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

(3R,4S)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 90405882) has the molecular formula C26H26FN5O2S and a molecular weight of 491.59 g/mol. Its IUPAC name is (3R,4S)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID90405882
Molecular FormulaC26H26FN5O2S
Molecular Weight491.59 g/mol
Exact Mass491.18
IUPAC Name(3R,4S)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCc3cncc(-c4ccc(F)cc4)c3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C26H26FN5O2S/c1-31-17-26(30-18-31)35(33,34)32-15-24(21-5-3-2-4-6-21)25(16-32)29-13-19-11-22(14-28-12-19)20-7-9-23(27)10-8-20/h2-12,14,17-18,24-25,29H,13,15-16H2,1H3/t24-,25+/m1/s1
InChIKeyMPNWIWNZZUDWBA-RPBOFIJWSA-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

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Related Compounds

(3S,4R)-4-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406782
4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]pyrrolidin-3-amine
CID 90405449
N-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406144
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 90406968
4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 90406205
(3R,4S)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406638
(3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90404978
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine
CID 90405784
(3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90407080
N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405242
4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidin-3-amine
CID 90404613
N-(2,3-dimethylpentyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 140653730

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 90405882) is (3R,4S)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](NCc3cncc(-c4ccc(F)cc4)c3)[C@@H](c3ccccc3)C2)c1.
What is the InChIKey of (3R,4S)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is MPNWIWNZZUDWBA-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H26FN5O2S/c1-31-17-26(30-18-31)35(33,34)32-15-24(21-5-3-2-4-6-21)25(16-32)29-13-19-11-22(14-28-12-19)20-7-9-23(27)10-8-20/h2-12,14,17-18,24-25,29H,13,15-16H2,1H3/t24-,25+/m1/s1.
What are the key properties of (3R,4S)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
(3R,4S)-N-[[5-(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-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90405882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).