(2R)-N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2-methyl-5-oxopyrrolidine-1-carboxamide

C21H25FN4O2S — CID 90958507

IUPAC(2R)-N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2-methyl-5-oxopyrrolidine-1-carboxamide
SMILESCCN(c1nc(CN(C(=O)N2C(=O)CC[C@H]2C)c2ccc(F)cc2)cs1)C1CC1
InChIInChI=1S/C21H25FN4O2S/c1-3-24(17-9-10-17)20-23-16(13-29-20)12-25(18-7-5-15(22)6-8-18)21(28)26-14(2)4-11-19(26)27/h5-8,13-14,17H,3-4,9-12H2,1-2H3/t14-/m1/s1
InChIKeyYBTOEAZMXZSUPI-CQSZACIVSA-N
MW416.52 g/mol
LogP4.41
Rot. Bonds6

About (2R)-N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2-methyl-5-oxopyrrolidine-1-carboxamide

(2R)-N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2-methyl-5-oxopyrrolidine-1-carboxamide (PubChem CID 90958507) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is (2R)-N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2-methyl-5-oxopyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2-methyl-5-oxopyrrolidine-1-carboxamide
PubChem CID90958507
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC Name(2R)-N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2-methyl-5-oxopyrrolidine-1-carboxamide
SMILESCCN(c1nc(CN(C(=O)N2C(=O)CC[C@H]2C)c2ccc(F)cc2)cs1)C1CC1
InChIInChI=1S/C21H25FN4O2S/c1-3-24(17-9-10-17)20-23-16(13-29-20)12-25(18-7-5-15(22)6-8-18)21(28)26-14(2)4-11-19(26)27/h5-8,13-14,17H,3-4,9-12H2,1-2H3/t14-/m1/s1
InChIKeyYBTOEAZMXZSUPI-CQSZACIVSA-N
XLogP4.41
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2-methyl-5-oxopyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2-methyl-5-oxopyrrolidine-1-carboxamide (CID 90958507) is (2R)-N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2-methyl-5-oxopyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2-methyl-5-oxopyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2-methyl-5-oxopyrrolidine-1-carboxamide is CCN(c1nc(CN(C(=O)N2C(=O)CC[C@H]2C)c2ccc(F)cc2)cs1)C1CC1.
What is the InChIKey of (2R)-N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2-methyl-5-oxopyrrolidine-1-carboxamide?
The InChIKey is YBTOEAZMXZSUPI-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-3-24(17-9-10-17)20-23-16(13-29-20)12-25(18-7-5-15(22)6-8-18)21(28)26-14(2)4-11-19(26)27/h5-8,13-14,17H,3-4,9-12H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2-methyl-5-oxopyrrolidine-1-carboxamide?
(2R)-N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2-methyl-5-oxopyrrolidine-1-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2-methyl-5-oxopyrrolidine-1-carboxamide is sourced from PubChem (CID 90958507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).