N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide

C18H14F2N6O3S — CID 87424015

IUPACN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
SMILESCn1c(=O)c2c(cnn2CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)n(C)c1=O
InChIInChI=1S/C18H14F2N6O3S/c1-24-13-6-21-26(15(13)16(28)25(2)18(24)29)7-14(27)23-17-22-12(8-30-17)9-3-4-10(19)11(20)5-9/h3-6,8H,7H2,1-2H3,(H,22,23,27)
InChIKeySDVYQULMGYUARR-UHFFFAOYSA-N
MW432.41 g/mol
LogP1.47
Rot. Bonds4

About N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide

N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide (PubChem CID 87424015) has the molecular formula C18H14F2N6O3S and a molecular weight of 432.41 g/mol. Its IUPAC name is N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
PubChem CID87424015
Molecular FormulaC18H14F2N6O3S
Molecular Weight432.41 g/mol
Exact Mass432.08
IUPAC NameN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
SMILESCn1c(=O)c2c(cnn2CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)n(C)c1=O
InChIInChI=1S/C18H14F2N6O3S/c1-24-13-6-21-26(15(13)16(28)25(2)18(24)29)7-14(27)23-17-22-12(8-30-17)9-3-4-10(19)11(20)5-9/h3-6,8H,7H2,1-2H3,(H,22,23,27)
InChIKeySDVYQULMGYUARR-UHFFFAOYSA-N
XLogP1.47
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide?
The IUPAC name of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide (CID 87424015) is N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide.
What is the SMILES notation for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide?
The canonical SMILES for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide is Cn1c(=O)c2c(cnn2CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)n(C)c1=O.
What is the InChIKey of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide?
The InChIKey is SDVYQULMGYUARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N6O3S/c1-24-13-6-21-26(15(13)16(28)25(2)18(24)29)7-14(27)23-17-22-12(8-30-17)9-3-4-10(19)11(20)5-9/h3-6,8H,7H2,1-2H3,(H,22,23,27).
What are the key properties of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide?
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide has a molecular weight of 432.41 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide is sourced from PubChem (CID 87424015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).