3-[(1R,4R)-5-[3-ethyl-4-[[4-[(5S)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-ol

C29H34F3N5O4S2 — CID 170317565

IUPAC3-[(1R,4R)-5-[3-ethyl-4-[[4-[(5S)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-ol
SMILESCCc1cc(N2C[C@H]3C[C@@H]2CN3CCCO)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)[C@H](C)OCCS3(=O)=O)n1
InChIInChI=1S/C29H34F3N5O4S2/c1-3-18-11-19(37-16-20-12-21(37)15-36(20)7-4-8-38)5-6-23(18)34-28-33-14-22(29(30,31)32)26(35-28)24-13-25-27(42-24)17(2)41-9-10-43(25,39)40/h5-6,11,13-14,17,20-21,38H,3-4,7-10,12,15-16H2,1-2H3,(H,33,34,35)/t17-,20+,21+/m0/s1
InChIKeyMDKNMCBEDWQIIK-IOMROCGXSA-N
MW637.75 g/mol
LogP5.04
Rot. Bonds8

About 3-[(1R,4R)-5-[3-ethyl-4-[[4-[(5S)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-ol

3-[(1R,4R)-5-[3-ethyl-4-[[4-[(5S)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-ol (PubChem CID 170317565) has the molecular formula C29H34F3N5O4S2 and a molecular weight of 637.75 g/mol. Its IUPAC name is 3-[(1R,4R)-5-[3-ethyl-4-[[4-[(5S)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(1R,4R)-5-[3-ethyl-4-[[4-[(5S)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-ol
PubChem CID170317565
Molecular FormulaC29H34F3N5O4S2
Molecular Weight637.75 g/mol
Exact Mass637.20
IUPAC Name3-[(1R,4R)-5-[3-ethyl-4-[[4-[(5S)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-ol
SMILESCCc1cc(N2C[C@H]3C[C@@H]2CN3CCCO)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)[C@H](C)OCCS3(=O)=O)n1
InChIInChI=1S/C29H34F3N5O4S2/c1-3-18-11-19(37-16-20-12-21(37)15-36(20)7-4-8-38)5-6-23(18)34-28-33-14-22(29(30,31)32)26(35-28)24-13-25-27(42-24)17(2)41-9-10-43(25,39)40/h5-6,11,13-14,17,20-21,38H,3-4,7-10,12,15-16H2,1-2H3,(H,33,34,35)/t17-,20+,21+/m0/s1
InChIKeyMDKNMCBEDWQIIK-IOMROCGXSA-N
XLogP5.04
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.75
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[(1R,4R)-5-[3-ethyl-4-[[4-[(5S)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-ol with MolForge

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Related Compounds

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CID 170317558
CID 170317562
CID 170317562
CID 170317566
CID 170317566
CID 170317568
CID 170317568
CID 170317569
CID 170317569
CID 170317570
CID 170317570
CID 170317571
CID 170317571
CID 170317574
CID 170317574
CID 170317576
CID 170317576

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4R)-5-[3-ethyl-4-[[4-[(5S)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-ol?
The IUPAC name of 3-[(1R,4R)-5-[3-ethyl-4-[[4-[(5S)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-ol (CID 170317565) is 3-[(1R,4R)-5-[3-ethyl-4-[[4-[(5S)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(1R,4R)-5-[3-ethyl-4-[[4-[(5S)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-ol?
The canonical SMILES for 3-[(1R,4R)-5-[3-ethyl-4-[[4-[(5S)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-ol is CCc1cc(N2C[C@H]3C[C@@H]2CN3CCCO)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)[C@H](C)OCCS3(=O)=O)n1.
What is the InChIKey of 3-[(1R,4R)-5-[3-ethyl-4-[[4-[(5S)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-ol?
The InChIKey is MDKNMCBEDWQIIK-IOMROCGXSA-N. The full InChI is InChI=1S/C29H34F3N5O4S2/c1-3-18-11-19(37-16-20-12-21(37)15-36(20)7-4-8-38)5-6-23(18)34-28-33-14-22(29(30,31)32)26(35-28)24-13-25-27(42-24)17(2)41-9-10-43(25,39)40/h5-6,11,13-14,17,20-21,38H,3-4,7-10,12,15-16H2,1-2H3,(H,33,34,35)/t17-,20+,21+/m0/s1.
What are the key properties of 3-[(1R,4R)-5-[3-ethyl-4-[[4-[(5S)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-ol?
3-[(1R,4R)-5-[3-ethyl-4-[[4-[(5S)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-ol has a molecular weight of 637.75 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,4R)-5-[3-ethyl-4-[[4-[(5S)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-ol is sourced from PubChem (CID 170317565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).