(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidin-3-amine

C20H22FN5O2S — CID 90406329

IUPAC(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](NCc3ccccn3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H22FN5O2S/c1-25-13-20(24-14-25)29(27,28)26-11-18(15-5-7-16(21)8-6-15)19(12-26)23-10-17-4-2-3-9-22-17/h2-9,13-14,18-19,23H,10-12H2,1H3/t18-,19+/m0/s1
InChIKeyXOTDSECLTHWSQB-RBUKOAKNSA-N
MW415.49 g/mol
LogP1.90
Rot. Bonds6

About (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidin-3-amine

(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidin-3-amine (PubChem CID 90406329) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidin-3-amine
PubChem CID90406329
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC Name(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](NCc3ccccn3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H22FN5O2S/c1-25-13-20(24-14-25)29(27,28)26-11-18(15-5-7-16(21)8-6-15)19(12-26)23-10-17-4-2-3-9-22-17/h2-9,13-14,18-19,23H,10-12H2,1H3/t18-,19+/m0/s1
InChIKeyXOTDSECLTHWSQB-RBUKOAKNSA-N
XLogP1.90
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidin-3-amine (CID 90406329) is (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](NCc3ccccn3)[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidin-3-amine?
The InChIKey is XOTDSECLTHWSQB-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-25-13-20(24-14-25)29(27,28)26-11-18(15-5-7-16(21)8-6-15)19(12-26)23-10-17-4-2-3-9-22-17/h2-9,13-14,18-19,23H,10-12H2,1H3/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidin-3-amine?
(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidin-3-amine has a molecular weight of 415.49 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidin-3-amine is sourced from PubChem (CID 90406329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).