4-cyclopropyl-7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C28H29F3N6O3S2 — CID 168888727

IUPAC4-cyclopropyl-7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCCc1cc(N2C[C@@H]3C[C@H]2CN3)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C2CC2)CCS3(=O)=O)n1
InChIInChI=1S/C28H29F3N6O3S2/c1-2-15-9-18(37-14-16-10-19(37)12-32-16)5-6-21(15)34-27-33-13-20(28(29,30)31)24(35-27)22-11-23-25(41-22)26(38)36(17-3-4-17)7-8-42(23,39)40/h5-6,9,11,13,16-17,19,32H,2-4,7-8,10,12,14H2,1H3,(H,33,34,35)/t16-,19-/m0/s1
InChIKeySQRMNPFDIRRNDY-LPHOPBHVSA-N
MW618.71 g/mol
LogP4.47
Rot. Bonds6

About 4-cyclopropyl-7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

4-cyclopropyl-7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888727) has the molecular formula C28H29F3N6O3S2 and a molecular weight of 618.71 g/mol. Its IUPAC name is 4-cyclopropyl-7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name4-cyclopropyl-7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888727
Molecular FormulaC28H29F3N6O3S2
Molecular Weight618.71 g/mol
Exact Mass618.17
IUPAC Name4-cyclopropyl-7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCCc1cc(N2C[C@@H]3C[C@H]2CN3)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C2CC2)CCS3(=O)=O)n1
InChIInChI=1S/C28H29F3N6O3S2/c1-2-15-9-18(37-14-16-10-19(37)12-32-16)5-6-21(15)34-27-33-13-20(28(29,30)31)24(35-27)22-11-23-25(41-22)26(38)36(17-3-4-17)7-8-42(23,39)40/h5-6,9,11,13,16-17,19,32H,2-4,7-8,10,12,14H2,1H3,(H,33,34,35)/t16-,19-/m0/s1
InChIKeySQRMNPFDIRRNDY-LPHOPBHVSA-N
XLogP4.47
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.71
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-cyclopropyl-7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 4-cyclopropyl-7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888727) is 4-cyclopropyl-7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 4-cyclopropyl-7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 4-cyclopropyl-7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CCc1cc(N2C[C@@H]3C[C@H]2CN3)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C2CC2)CCS3(=O)=O)n1.
What is the InChIKey of 4-cyclopropyl-7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is SQRMNPFDIRRNDY-LPHOPBHVSA-N. The full InChI is InChI=1S/C28H29F3N6O3S2/c1-2-15-9-18(37-14-16-10-19(37)12-32-16)5-6-21(15)34-27-33-13-20(28(29,30)31)24(35-27)22-11-23-25(41-22)26(38)36(17-3-4-17)7-8-42(23,39)40/h5-6,9,11,13,16-17,19,32H,2-4,7-8,10,12,14H2,1H3,(H,33,34,35)/t16-,19-/m0/s1.
What are the key properties of 4-cyclopropyl-7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
4-cyclopropyl-7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 618.71 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).