7-[2-[[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-oxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one

C24H26F3N7O2S2 — CID 170569902

IUPAC7-[2-[[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-oxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one
SMILESCN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)NCCS5=O)n3)c(C3CC3)n2)CC1
InChIInChI=1S/C24H26F3N7O2S2/c1-33-7-4-14(5-8-33)34-12-16(19(32-34)13-2-3-13)30-23-29-11-15(24(25,26)27)20(31-23)17-10-18-21(37-17)22(35)28-6-9-38(18)36/h10-14H,2-9H2,1H3,(H,28,35)(H,29,30,31)
InChIKeyKFJYGTULMJKMPU-UHFFFAOYSA-N
MW565.65 g/mol
LogP4.16
Rot. Bonds5

About 7-[2-[[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-oxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one

7-[2-[[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-oxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 170569902) has the molecular formula C24H26F3N7O2S2 and a molecular weight of 565.65 g/mol. Its IUPAC name is 7-[2-[[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-oxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name7-[2-[[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-oxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one
PubChem CID170569902
Molecular FormulaC24H26F3N7O2S2
Molecular Weight565.65 g/mol
Exact Mass565.15
IUPAC Name7-[2-[[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-oxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one
SMILESCN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)NCCS5=O)n3)c(C3CC3)n2)CC1
InChIInChI=1S/C24H26F3N7O2S2/c1-33-7-4-14(5-8-33)34-12-16(19(32-34)13-2-3-13)30-23-29-11-15(24(25,26)27)20(31-23)17-10-18-21(37-17)22(35)28-6-9-38(18)36/h10-14H,2-9H2,1H3,(H,28,35)(H,29,30,31)
InChIKeyKFJYGTULMJKMPU-UHFFFAOYSA-N
XLogP4.16
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[2-[[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-oxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one with MolForge

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Launch Full Analysis

Related Compounds

4-methyl-7-[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168888965
7-[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,2,3,4-tetrahydrothieno[2,3-e][1,4]diazepin-5-one
CID 168889170
7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methoxymethane
CID 170570025
5-[2-[[4-methyl-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide
CID 168888645
7-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one
CID 170569802
7-[2-[(7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one
CID 168888820
tert-butyl 4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 168889172
7-[2-[(6-ethyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,2,3,4-tetrahydrothieno[2,3-e][1,4]diazepin-5-one
CID 168888751
2-N-(3-cyclobutyl-1-cyclopropylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 162606931
7-chloro-2-methyl-N-[4-(3-methyl-1,5-dioxo-2,4-dihydrothieno[2,3-f][1,5,3]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
CID 170570240
N-[4-chloro-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170570149
7-[2-[(6-ethyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-2H-thieno[3,2-f][1,4]oxazepin-5-one
CID 168889420

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-oxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 7-[2-[[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-oxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one (CID 170569902) is 7-[2-[[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-oxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 7-[2-[[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-oxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 7-[2-[[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-oxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one is CN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)NCCS5=O)n3)c(C3CC3)n2)CC1.
What is the InChIKey of 7-[2-[[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-oxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is KFJYGTULMJKMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O2S2/c1-33-7-4-14(5-8-33)34-12-16(19(32-34)13-2-3-13)30-23-29-11-15(24(25,26)27)20(31-23)17-10-18-21(37-17)22(35)28-6-9-38(18)36/h10-14H,2-9H2,1H3,(H,28,35)(H,29,30,31).
What are the key properties of 7-[2-[[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-oxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one?
7-[2-[[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-oxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 565.65 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-oxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 170569902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).