(2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide

C18H14F2N6OS2 — CID 42104764

IUPAC(2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESC[C@@H](Sc1ncnc2c1cnn2C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C18H14F2N6OS2/c1-9(29-17-11-6-23-26(2)15(11)21-8-22-17)16(27)25-18-24-14(7-28-18)10-3-4-12(19)13(20)5-10/h3-9H,1-2H3,(H,24,25,27)/t9-/m1/s1
InChIKeyYLVFFHKGALOZIL-SECBINFHSA-N
MW432.48 g/mol
LogP3.88
Rot. Bonds5

About (2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide

(2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide (PubChem CID 42104764) has the molecular formula C18H14F2N6OS2 and a molecular weight of 432.48 g/mol. Its IUPAC name is (2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
PubChem CID42104764
Molecular FormulaC18H14F2N6OS2
Molecular Weight432.48 g/mol
Exact Mass432.06
IUPAC Name(2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESC[C@@H](Sc1ncnc2c1cnn2C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C18H14F2N6OS2/c1-9(29-17-11-6-23-26(2)15(11)21-8-22-17)16(27)25-18-24-14(7-28-18)10-3-4-12(19)13(20)5-10/h3-9H,1-2H3,(H,24,25,27)/t9-/m1/s1
InChIKeyYLVFFHKGALOZIL-SECBINFHSA-N
XLogP3.88
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-chlorophenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 51319780
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46692588
(2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide
CID 51445398
(2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 41000997
N-(3,4-difluorophenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide
CID 24601306
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 25492248
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 78762433
(2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 41167475
(2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(2-methylphenyl)methylsulfanyl]propanamide
CID 9204302
(2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 41081124
1-(4-fluorophenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 51319792
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 40973103

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide?
The IUPAC name of (2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide (CID 42104764) is (2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide is C[C@@H](Sc1ncnc2c1cnn2C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1.
What is the InChIKey of (2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide?
The InChIKey is YLVFFHKGALOZIL-SECBINFHSA-N. The full InChI is InChI=1S/C18H14F2N6OS2/c1-9(29-17-11-6-23-26(2)15(11)21-8-22-17)16(27)25-18-24-14(7-28-18)10-3-4-12(19)13(20)5-10/h3-9H,1-2H3,(H,24,25,27)/t9-/m1/s1.
What are the key properties of (2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide?
(2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide has a molecular weight of 432.48 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 42104764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).