2-[(1R,4R)-5-[4-[[4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol

C29H32F3N5O4S2 — CID 170317571

IUPAC2-[(1R,4R)-5-[4-[[4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
SMILESCCc1cc(N2C[C@H]3C[C@@H]2CN3CCO)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C2(CC2)OCCS3(=O)=O)n1
InChIInChI=1S/C29H32F3N5O4S2/c1-2-17-11-18(37-16-19-12-20(37)15-36(19)7-8-38)3-4-22(17)34-27-33-14-21(29(30,31)32)25(35-27)23-13-24-26(42-23)28(5-6-28)41-9-10-43(24,39)40/h3-4,11,13-14,19-20,38H,2,5-10,12,15-16H2,1H3,(H,33,34,35)/t19-,20-/m1/s1
InChIKeyMFMYZHBBLONREF-WOJBJXKFSA-N
MW635.73 g/mol
LogP4.58
Rot. Bonds7

About 2-[(1R,4R)-5-[4-[[4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol

2-[(1R,4R)-5-[4-[[4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol (PubChem CID 170317571) has the molecular formula C29H32F3N5O4S2 and a molecular weight of 635.73 g/mol. Its IUPAC name is 2-[(1R,4R)-5-[4-[[4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol.

Molecular Properties

Compound Name2-[(1R,4R)-5-[4-[[4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
PubChem CID170317571
Molecular FormulaC29H32F3N5O4S2
Molecular Weight635.73 g/mol
Exact Mass635.18
IUPAC Name2-[(1R,4R)-5-[4-[[4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
SMILESCCc1cc(N2C[C@H]3C[C@@H]2CN3CCO)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C2(CC2)OCCS3(=O)=O)n1
InChIInChI=1S/C29H32F3N5O4S2/c1-2-17-11-18(37-16-19-12-20(37)15-36(19)7-8-38)3-4-22(17)34-27-33-14-21(29(30,31)32)25(35-27)23-13-24-26(42-23)28(5-6-28)41-9-10-43(24,39)40/h3-4,11,13-14,19-20,38H,2,5-10,12,15-16H2,1H3,(H,33,34,35)/t19-,20-/m1/s1
InChIKeyMFMYZHBBLONREF-WOJBJXKFSA-N
XLogP4.58
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.73
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[(1R,4R)-5-[4-[[4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R)-5-[4-[[4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The IUPAC name of 2-[(1R,4R)-5-[4-[[4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol (CID 170317571) is 2-[(1R,4R)-5-[4-[[4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol.
What is the SMILES notation for 2-[(1R,4R)-5-[4-[[4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The canonical SMILES for 2-[(1R,4R)-5-[4-[[4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol is CCc1cc(N2C[C@H]3C[C@@H]2CN3CCO)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C2(CC2)OCCS3(=O)=O)n1.
What is the InChIKey of 2-[(1R,4R)-5-[4-[[4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The InChIKey is MFMYZHBBLONREF-WOJBJXKFSA-N. The full InChI is InChI=1S/C29H32F3N5O4S2/c1-2-17-11-18(37-16-19-12-20(37)15-36(19)7-8-38)3-4-22(17)34-27-33-14-21(29(30,31)32)25(35-27)23-13-24-26(42-23)28(5-6-28)41-9-10-43(24,39)40/h3-4,11,13-14,19-20,38H,2,5-10,12,15-16H2,1H3,(H,33,34,35)/t19-,20-/m1/s1.
What are the key properties of 2-[(1R,4R)-5-[4-[[4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
2-[(1R,4R)-5-[4-[[4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol has a molecular weight of 635.73 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R)-5-[4-[[4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol is sourced from PubChem (CID 170317571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).