(2S)-1-[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide

C26H23F3N6OS — CID 73348036

IUPAC(2S)-1-[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1nc(Nc2ncc(Cc3ccccc3)s2)cc(C(F)(F)c2ccc(F)cc2)n1
InChIInChI=1S/C26H23F3N6OS/c27-18-10-8-17(9-11-18)26(28,29)21-14-22(33-24(32-21)35-12-4-7-20(35)23(30)36)34-25-31-15-19(37-25)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,14-15,20H,4,7,12-13H2,(H2,30,36)(H,31,32,33,34)/t20-/m0/s1
InChIKeyVVXSSUYIHCXKAS-FQEVSTJZSA-N
MW524.57 g/mol
LogP5.00
Rot. Bonds8

About (2S)-1-[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 73348036) has the molecular formula C26H23F3N6OS and a molecular weight of 524.57 g/mol. Its IUPAC name is (2S)-1-[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID73348036
Molecular FormulaC26H23F3N6OS
Molecular Weight524.57 g/mol
Exact Mass524.16
IUPAC Name(2S)-1-[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1nc(Nc2ncc(Cc3ccccc3)s2)cc(C(F)(F)c2ccc(F)cc2)n1
InChIInChI=1S/C26H23F3N6OS/c27-18-10-8-17(9-11-18)26(28,29)21-14-22(33-24(32-21)35-12-4-7-20(35)23(30)36)34-25-31-15-19(37-25)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,14-15,20H,4,7,12-13H2,(H2,30,36)(H,31,32,33,34)/t20-/m0/s1
InChIKeyVVXSSUYIHCXKAS-FQEVSTJZSA-N
XLogP5.00
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 73348036) is (2S)-1-[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1c1nc(Nc2ncc(Cc3ccccc3)s2)cc(C(F)(F)c2ccc(F)cc2)n1.
What is the InChIKey of (2S)-1-[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is VVXSSUYIHCXKAS-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H23F3N6OS/c27-18-10-8-17(9-11-18)26(28,29)21-14-22(33-24(32-21)35-12-4-7-20(35)23(30)36)34-25-31-15-19(37-25)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,14-15,20H,4,7,12-13H2,(H2,30,36)(H,31,32,33,34)/t20-/m0/s1.
What are the key properties of (2S)-1-[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 524.57 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73348036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).