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

C24H24FN5O2S2 — CID 90405401

IUPAC(3R,4S)-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCc3nc(-c4ccc(F)cc4)cs3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C24H24FN5O2S2/c1-29-14-24(27-16-29)34(31,32)30-12-20(17-5-3-2-4-6-17)21(13-30)26-11-23-28-22(15-33-23)18-7-9-19(25)10-8-18/h2-10,14-16,20-21,26H,11-13H2,1H3/t20-,21+/m1/s1
InChIKeyVPLWANDTJDQAJN-RTWAWAEBSA-N
MW497.62 g/mol
LogP3.63
Rot. Bonds7

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

(3R,4S)-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 90405401) has the molecular formula C24H24FN5O2S2 and a molecular weight of 497.62 g/mol. Its IUPAC name is (3R,4S)-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID90405401
Molecular FormulaC24H24FN5O2S2
Molecular Weight497.62 g/mol
Exact Mass497.14
IUPAC Name(3R,4S)-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCc3nc(-c4ccc(F)cc4)cs3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C24H24FN5O2S2/c1-29-14-24(27-16-29)34(31,32)30-12-20(17-5-3-2-4-6-17)21(13-30)26-11-23-28-22(15-33-23)18-7-9-19(25)10-8-18/h2-10,14-16,20-21,26H,11-13H2,1H3/t20-,21+/m1/s1
InChIKeyVPLWANDTJDQAJN-RTWAWAEBSA-N
XLogP3.63
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 90405401) is (3R,4S)-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](NCc3nc(-c4ccc(F)cc4)cs3)[C@@H](c3ccccc3)C2)c1.
What is the InChIKey of (3R,4S)-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is VPLWANDTJDQAJN-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H24FN5O2S2/c1-29-14-24(27-16-29)34(31,32)30-12-20(17-5-3-2-4-6-17)21(13-30)26-11-23-28-22(15-33-23)18-7-9-19(25)10-8-18/h2-10,14-16,20-21,26H,11-13H2,1H3/t20-,21+/m1/s1.
What are the key properties of (3R,4S)-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
(3R,4S)-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 497.62 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90405401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).