(2S,4R)-1-[(3-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide

C22H25FN4O2S — CID 42246439

IUPAC(2S,4R)-1-[(3-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide
SMILESCN(Cc1ccoc1)C(=O)[C@@H]1C[C@@H](Sc2nccn2C)CN1Cc1cccc(F)c1
InChIInChI=1S/C22H25FN4O2S/c1-25-8-7-24-22(25)30-19-11-20(21(28)26(2)12-17-6-9-29-15-17)27(14-19)13-16-4-3-5-18(23)10-16/h3-10,15,19-20H,11-14H2,1-2H3/t19-,20+/m1/s1
InChIKeyIZAMIAFMZKRSFP-UXHICEINSA-N
MW428.53 g/mol
LogP3.55
Rot. Bonds7

About (2S,4R)-1-[(3-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide

(2S,4R)-1-[(3-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide (PubChem CID 42246439) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is (2S,4R)-1-[(3-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(3-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide
PubChem CID42246439
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC Name(2S,4R)-1-[(3-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide
SMILESCN(Cc1ccoc1)C(=O)[C@@H]1C[C@@H](Sc2nccn2C)CN1Cc1cccc(F)c1
InChIInChI=1S/C22H25FN4O2S/c1-25-8-7-24-22(25)30-19-11-20(21(28)26(2)12-17-6-9-29-15-17)27(14-19)13-16-4-3-5-18(23)10-16/h3-10,15,19-20H,11-14H2,1-2H3/t19-,20+/m1/s1
InChIKeyIZAMIAFMZKRSFP-UXHICEINSA-N
XLogP3.55
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(3-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide (CID 42246439) is (2S,4R)-1-[(3-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(3-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(3-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide is CN(Cc1ccoc1)C(=O)[C@@H]1C[C@@H](Sc2nccn2C)CN1Cc1cccc(F)c1.
What is the InChIKey of (2S,4R)-1-[(3-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide?
The InChIKey is IZAMIAFMZKRSFP-UXHICEINSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-25-8-7-24-22(25)30-19-11-20(21(28)26(2)12-17-6-9-29-15-17)27(14-19)13-16-4-3-5-18(23)10-16/h3-10,15,19-20H,11-14H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of (2S,4R)-1-[(3-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide?
(2S,4R)-1-[(3-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide has a molecular weight of 428.53 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(3-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 42246439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).