2-[(1S,5R)-3-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol

C27H31F3N6O4S2 — CID 170317702

IUPAC2-[(1S,5R)-3-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol
SMILESCCc1nc(N2C[C@H]3CC[C@@H](C2)N3CCO)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)COCCS3(=O)=O)n1
InChIInChI=1S/C27H31F3N6O4S2/c1-2-19-20(5-6-24(32-19)35-13-16-3-4-17(14-35)36(16)7-8-37)33-26-31-12-18(27(28,29)30)25(34-26)21-11-23-22(41-21)15-40-9-10-42(23,38)39/h5-6,11-12,16-17,37H,2-4,7-10,13-15H2,1H3,(H,31,33,34)/t16-,17+
InChIKeyCKKQSPSTMRUPNQ-CALCHBBNSA-N
MW624.71 g/mol
LogP3.87
Rot. Bonds7

About 2-[(1S,5R)-3-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol

2-[(1S,5R)-3-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol (PubChem CID 170317702) has the molecular formula C27H31F3N6O4S2 and a molecular weight of 624.71 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol.

Molecular Properties

Compound Name2-[(1S,5R)-3-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol
PubChem CID170317702
Molecular FormulaC27H31F3N6O4S2
Molecular Weight624.71 g/mol
Exact Mass624.18
IUPAC Name2-[(1S,5R)-3-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol
SMILESCCc1nc(N2C[C@H]3CC[C@@H](C2)N3CCO)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)COCCS3(=O)=O)n1
InChIInChI=1S/C27H31F3N6O4S2/c1-2-19-20(5-6-24(32-19)35-13-16-3-4-17(14-35)36(16)7-8-37)33-26-31-12-18(27(28,29)30)25(34-26)21-11-23-22(41-21)15-40-9-10-42(23,38)39/h5-6,11-12,16-17,37H,2-4,7-10,13-15H2,1H3,(H,31,33,34)/t16-,17+
InChIKeyCKKQSPSTMRUPNQ-CALCHBBNSA-N
XLogP3.87
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.71
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[(1S,5R)-3-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol with MolForge

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Related Compounds

2-[3-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanol
CID 170317697
2-[(1R,4R)-5-[4-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 170317926
2-[(1R,4R)-5-[6-ethyl-5-[[4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 170317854
2-[(1R,4R)-5-[6-ethyl-5-[[4-[(5R)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 170317848
3-[3-[6-cyclopropyl-5-[[4-(3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-ol
CID 172575563
4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170317809
4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-4-[3-(2-methoxyethylamino)pyrrolidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170317917
7-[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889125
4-cyclopropyl-7-[2-[2-ethyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889099
N-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-[4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170317682
7-[2-[4-[(4aS,7aR)-1-(2-hydroxyethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-4-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170317704
2-[5-[3-cyclopropyl-4-[[4-(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]ethanol
CID 170569832

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol?
The IUPAC name of 2-[(1S,5R)-3-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol (CID 170317702) is 2-[(1S,5R)-3-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol.
What is the SMILES notation for 2-[(1S,5R)-3-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol?
The canonical SMILES for 2-[(1S,5R)-3-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol is CCc1nc(N2C[C@H]3CC[C@@H](C2)N3CCO)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)COCCS3(=O)=O)n1.
What is the InChIKey of 2-[(1S,5R)-3-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol?
The InChIKey is CKKQSPSTMRUPNQ-CALCHBBNSA-N. The full InChI is InChI=1S/C27H31F3N6O4S2/c1-2-19-20(5-6-24(32-19)35-13-16-3-4-17(14-35)36(16)7-8-37)33-26-31-12-18(27(28,29)30)25(34-26)21-11-23-22(41-21)15-40-9-10-42(23,38)39/h5-6,11-12,16-17,37H,2-4,7-10,13-15H2,1H3,(H,31,33,34)/t16-,17+.
What are the key properties of 2-[(1S,5R)-3-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol?
2-[(1S,5R)-3-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol has a molecular weight of 624.71 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol is sourced from PubChem (CID 170317702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).