N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine

C19H20FN5O2S — CID 90405782

IUPACN-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccccn3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H20FN5O2S/c1-24-12-19(22-13-24)28(26,27)25-10-16(14-5-7-15(20)8-6-14)17(11-25)23-18-4-2-3-9-21-18/h2-9,12-13,16-17H,10-11H2,1H3,(H,21,23)/t16-,17+/m0/s1
InChIKeyYRHJUEMQDJYJRV-DLBZAZTESA-N
MW401.47 g/mol
LogP2.22
Rot. Bonds5

About N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine

N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine (PubChem CID 90405782) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine
PubChem CID90405782
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC NameN-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccccn3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H20FN5O2S/c1-24-12-19(22-13-24)28(26,27)25-10-16(14-5-7-15(20)8-6-14)17(11-25)23-18-4-2-3-9-21-18/h2-9,12-13,16-17H,10-11H2,1H3,(H,21,23)/t16-,17+/m0/s1
InChIKeyYRHJUEMQDJYJRV-DLBZAZTESA-N
XLogP2.22
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine?
The IUPAC name of N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine (CID 90405782) is N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine.
What is the SMILES notation for N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine?
The canonical SMILES for N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccccn3)[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine?
The InChIKey is YRHJUEMQDJYJRV-DLBZAZTESA-N. The full InChI is InChI=1S/C19H20FN5O2S/c1-24-12-19(22-13-24)28(26,27)25-10-16(14-5-7-15(20)8-6-14)17(11-25)23-18-4-2-3-9-21-18/h2-9,12-13,16-17H,10-11H2,1H3,(H,21,23)/t16-,17+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine?
N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine has a molecular weight of 401.47 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine is sourced from PubChem (CID 90405782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).