2-[4-[6-[(3,3-difluoro-1-oxothietan-1-ylidene)amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluoro-1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]thietane 1-oxide

C40H41F3N10O4S2 — CID 153344409

About 2-[4-[6-[(3,3-difluoro-1-oxothietan-1-ylidene)amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluoro-1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]thietane 1-oxide

2-[4-[6-[(3,3-difluoro-1-oxothietan-1-ylidene)amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluoro-1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]thietane 1-oxide (PubChem CID 153344409) has the molecular formula C40H41F3N10O4S2 and a molecular weight of 846.96 g/mol. Its IUPAC name is 2-[4-[6-[(3,3-difluoro-1-oxothietan-1-ylidene)amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluoro-1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]thietane 1-oxide.

Molecular Properties

• Compound Name: 2-[4-[6-[(3,3-difluoro-1-oxothietan-1-ylidene)amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluoro-1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]thietane 1-oxide
• PubChem CID: 153344409
• Molecular Formula: C40H41F3N10O4S2
• Molecular Weight: 846.96 g/mol
• Exact Mass: 846.27
• IUPAC Name: 2-[4-[6-[(3,3-difluoro-1-oxothietan-1-ylidene)amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluoro-1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]thietane 1-oxide
• SMILES: C[C@@H]1COCCN1c1cc(N=S2(=O)CC(F)C2n2ccc3c(-c4cc(N5CCOC[C@H]5C)cc(N=S5(=O)CC(F)(F)C5)n4)ccnc32)nc(-c2ccnc3[nH]ccc23)c1
• InChI: InChI=1S/C40H41F3N10O4S2/c1-24-19-56-13-11-51(24)26-16-34(47-35(17-26)49-58(54)22-40(42,43)23-58)29-4-9-46-38-31(29)6-10-53(38)39-32(41)21-59(39,55)50-36-18-27(52-12-14-57-20-25(52)2)15-33(48-36)28-3-7-44-37-30(28)5-8-45-37/h3-10,15-18,24-25,32,39H,11-14,19-23H2,1-2H3,(H,44,45)/t24-,25-,32?,39?,59?/m1/s1
• InChIKey: QEPGJZMOTDJNNZ-QIDWSISNSA-N
• XLogP: 6.89
• TPSA: 156.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.96
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(3,3-difluoro-1-oxothietan-1-ylidene)amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluoro-1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]thietane 1-oxide?

The IUPAC name of 2-[4-[6-[(3,3-difluoro-1-oxothietan-1-ylidene)amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluoro-1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]thietane 1-oxide (CID 153344409) is 2-[4-[6-[(3,3-difluoro-1-oxothietan-1-ylidene)amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluoro-1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]thietane 1-oxide.

What is the SMILES notation for 2-[4-[6-[(3,3-difluoro-1-oxothietan-1-ylidene)amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluoro-1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]thietane 1-oxide?

The canonical SMILES for 2-[4-[6-[(3,3-difluoro-1-oxothietan-1-ylidene)amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluoro-1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]thietane 1-oxide is C[C@@H]1COCCN1c1cc(N=S2(=O)CC(F)C2n2ccc3c(-c4cc(N5CCOC[C@H]5C)cc(N=S5(=O)CC(F)(F)C5)n4)ccnc32)nc(-c2ccnc3[nH]ccc23)c1.

What is the InChIKey of 2-[4-[6-[(3,3-difluoro-1-oxothietan-1-ylidene)amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluoro-1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]thietane 1-oxide?

The InChIKey is QEPGJZMOTDJNNZ-QIDWSISNSA-N. The full InChI is InChI=1S/C40H41F3N10O4S2/c1-24-19-56-13-11-51(24)26-16-34(47-35(17-26)49-58(54)22-40(42,43)23-58)29-4-9-46-38-31(29)6-10-53(38)39-32(41)21-59(39,55)50-36-18-27(52-12-14-57-20-25(52)2)15-33(48-36)28-3-7-44-37-30(28)5-8-45-37/h3-10,15-18,24-25,32,39H,11-14,19-23H2,1-2H3,(H,44,45)/t24-,25-,32?,39?,59?/m1/s1.

What are the key properties of 2-[4-[6-[(3,3-difluoro-1-oxothietan-1-ylidene)amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluoro-1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]thietane 1-oxide?

2-[4-[6-[(3,3-difluoro-1-oxothietan-1-ylidene)amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluoro-1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]thietane 1-oxide has a molecular weight of 846.96 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[(3,3-difluoro-1-oxothietan-1-ylidene)amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluoro-1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]thietane 1-oxide is sourced from PubChem (CID 153344409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).