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

C24H21F3N6O2S — CID 73348027

IUPAC(2S)-1-[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(N4CCC[C@H]4C(N)=O)n3)sc2c1
InChIInChI=1S/C24H21F3N6O2S/c1-35-15-8-9-16-18(11-15)36-23(29-16)32-20-12-19(24(26,27)13-4-6-14(25)7-5-13)30-22(31-20)33-10-2-3-17(33)21(28)34/h4-9,11-12,17H,2-3,10H2,1H3,(H2,28,34)(H,29,30,31,32)/t17-/m0/s1
InChIKeyKBSZCUYNEUTCRR-KRWDZBQOSA-N
MW514.53 g/mol
LogP4.57
Rot. Bonds7

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

(2S)-1-[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 73348027) has the molecular formula C24H21F3N6O2S and a molecular weight of 514.53 g/mol. Its IUPAC name is (2S)-1-[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID73348027
Molecular FormulaC24H21F3N6O2S
Molecular Weight514.53 g/mol
Exact Mass514.14
IUPAC Name(2S)-1-[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(N4CCC[C@H]4C(N)=O)n3)sc2c1
InChIInChI=1S/C24H21F3N6O2S/c1-35-15-8-9-16-18(11-15)36-23(29-16)32-20-12-19(24(26,27)13-4-6-14(25)7-5-13)30-22(31-20)33-10-2-3-17(33)21(28)34/h4-9,11-12,17H,2-3,10H2,1H3,(H2,28,34)(H,29,30,31,32)/t17-/m0/s1
InChIKeyKBSZCUYNEUTCRR-KRWDZBQOSA-N
XLogP4.57
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 73348027) is (2S)-1-[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]pyrrolidine-2-carboxamide is COc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(N4CCC[C@H]4C(N)=O)n3)sc2c1.
What is the InChIKey of (2S)-1-[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is KBSZCUYNEUTCRR-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21F3N6O2S/c1-35-15-8-9-16-18(11-15)36-23(29-16)32-20-12-19(24(26,27)13-4-6-14(25)7-5-13)30-22(31-20)33-10-2-3-17(33)21(28)34/h4-9,11-12,17H,2-3,10H2,1H3,(H2,28,34)(H,29,30,31,32)/t17-/m0/s1.
What are the key properties of (2S)-1-[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 514.53 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73348027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).