7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C24H26F3N7O3S2 — CID 168888814

IUPAC7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCN1CCS(=O)(=O)c2cc(-c3nc(Nc4cn(C5CCNCC5)nc4C4CC4)ncc3C(F)(F)F)sc2C1=O
InChIInChI=1S/C24H26F3N7O3S2/c1-33-8-9-39(36,37)18-10-17(38-21(18)22(33)35)20-15(24(25,26)27)11-29-23(31-20)30-16-12-34(14-4-6-28-7-5-14)32-19(16)13-2-3-13/h10-14,28H,2-9H2,1H3,(H,29,30,31)
InChIKeyHTFBGTIQBXJJBH-UHFFFAOYSA-N
MW581.65 g/mol
LogP3.83
Rot. Bonds5

About 7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888814) has the molecular formula C24H26F3N7O3S2 and a molecular weight of 581.65 g/mol. Its IUPAC name is 7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888814
Molecular FormulaC24H26F3N7O3S2
Molecular Weight581.65 g/mol
Exact Mass581.15
IUPAC Name7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCN1CCS(=O)(=O)c2cc(-c3nc(Nc4cn(C5CCNCC5)nc4C4CC4)ncc3C(F)(F)F)sc2C1=O
InChIInChI=1S/C24H26F3N7O3S2/c1-33-8-9-39(36,37)18-10-17(38-21(18)22(33)35)20-15(24(25,26)27)11-29-23(31-20)30-16-12-34(14-4-6-28-7-5-14)32-19(16)13-2-3-13/h10-14,28H,2-9H2,1H3,(H,29,30,31)
InChIKeyHTFBGTIQBXJJBH-UHFFFAOYSA-N
XLogP3.83
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.65
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888814) is 7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CN1CCS(=O)(=O)c2cc(-c3nc(Nc4cn(C5CCNCC5)nc4C4CC4)ncc3C(F)(F)F)sc2C1=O.
What is the InChIKey of 7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is HTFBGTIQBXJJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O3S2/c1-33-8-9-39(36,37)18-10-17(38-21(18)22(33)35)20-15(24(25,26)27)11-29-23(31-20)30-16-12-34(14-4-6-28-7-5-14)32-19(16)13-2-3-13/h10-14,28H,2-9H2,1H3,(H,29,30,31).
What are the key properties of 7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 581.65 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).