(2R)-N-benzyl-1-[5-(4-fluorophenyl)-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

C24H22FN5OS — CID 139355479

IUPAC(2R)-N-benzyl-1-[5-(4-fluorophenyl)-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCc1nc(-c2ccc(F)cc2)nc2nc(N3CCC[C@@H]3C(=O)NCc3ccccc3)sc12
InChIInChI=1S/C24H22FN5OS/c1-15-20-22(28-21(27-15)17-9-11-18(25)12-10-17)29-24(32-20)30-13-5-8-19(30)23(31)26-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,19H,5,8,13-14H2,1H3,(H,26,31)/t19-/m1/s1
InChIKeyNGNUXWQHJVXUDY-LJQANCHMSA-N
MW447.54 g/mol
LogP4.49
Rot. Bonds5

About (2R)-N-benzyl-1-[5-(4-fluorophenyl)-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

(2R)-N-benzyl-1-[5-(4-fluorophenyl)-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 139355479) has the molecular formula C24H22FN5OS and a molecular weight of 447.54 g/mol. Its IUPAC name is (2R)-N-benzyl-1-[5-(4-fluorophenyl)-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-benzyl-1-[5-(4-fluorophenyl)-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID139355479
Molecular FormulaC24H22FN5OS
Molecular Weight447.54 g/mol
Exact Mass447.15
IUPAC Name(2R)-N-benzyl-1-[5-(4-fluorophenyl)-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCc1nc(-c2ccc(F)cc2)nc2nc(N3CCC[C@@H]3C(=O)NCc3ccccc3)sc12
InChIInChI=1S/C24H22FN5OS/c1-15-20-22(28-21(27-15)17-9-11-18(25)12-10-17)29-24(32-20)30-13-5-8-19(30)23(31)26-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,19H,5,8,13-14H2,1H3,(H,26,31)/t19-/m1/s1
InChIKeyNGNUXWQHJVXUDY-LJQANCHMSA-N
XLogP4.49
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-1-[5-(4-fluorophenyl)-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-benzyl-1-[5-(4-fluorophenyl)-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 139355479) is (2R)-N-benzyl-1-[5-(4-fluorophenyl)-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-benzyl-1-[5-(4-fluorophenyl)-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-benzyl-1-[5-(4-fluorophenyl)-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is Cc1nc(-c2ccc(F)cc2)nc2nc(N3CCC[C@@H]3C(=O)NCc3ccccc3)sc12.
What is the InChIKey of (2R)-N-benzyl-1-[5-(4-fluorophenyl)-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is NGNUXWQHJVXUDY-LJQANCHMSA-N. The full InChI is InChI=1S/C24H22FN5OS/c1-15-20-22(28-21(27-15)17-9-11-18(25)12-10-17)29-24(32-20)30-13-5-8-19(30)23(31)26-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,19H,5,8,13-14H2,1H3,(H,26,31)/t19-/m1/s1.
What are the key properties of (2R)-N-benzyl-1-[5-(4-fluorophenyl)-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
(2R)-N-benzyl-1-[5-(4-fluorophenyl)-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-1-[5-(4-fluorophenyl)-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139355479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).