3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-methoxycyclopentyl]-8-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;bis(2-[(3S)-7-[(3R,4R)-3-amino-4-methoxypyrrolidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)ethanone)

C97H106F4N18O11S4 — CID 167675188

About 3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-methoxycyclopentyl]-8-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;bis(2-[(3S)-7-[(3R,4R)-3-amino-4-methoxypyrrolidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)ethanone)

3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-methoxycyclopentyl]-8-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;bis(2-[(3S)-7-[(3R,4R)-3-amino-4-methoxypyrrolidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)ethanone) (PubChem CID 167675188) has the molecular formula C97H106F4N18O11S4 and a molecular weight of 1904.29 g/mol. Its IUPAC name is 3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-methoxycyclopentyl]-8-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;bis(2-[(3S)-7-[(3R,4R)-3-amino-4-methoxypyrrolidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)ethanone).

Molecular Properties

• Compound Name: 3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-methoxycyclopentyl]-8-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;bis(2-[(3S)-7-[(3R,4R)-3-amino-4-methoxypyrrolidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)ethanone)
• PubChem CID: 167675188
• Molecular Formula: C97H106F4N18O11S4
• Molecular Weight: 1904.29 g/mol
• Exact Mass: 1902.71
• IUPAC Name: 3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-methoxycyclopentyl]-8-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;bis(2-[(3S)-7-[(3R,4R)-3-amino-4-methoxypyrrolidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)ethanone)
• SMILES: CO[C@@H]1CN(c2cc3c(cc2F)C[C@@H](CC(=O)c2sc4nc(C)ccc4c2N)CO3)C[C@H]1N.CO[C@@H]1CN(c2cc3c(cc2F)C[C@@H](CC(=O)c2sc4nc(C)ccc4c2N)CO3)C[C@H]1N.CO[C@H]1CC(c2ccc3c(c2F)OC[C@H](NC(=O)c2sc4nc(C)ccc4c2N)C3)C[C@@H]1N.Cc1ccc2c(N)c(C(=O)N[C@H]3COc4c(C#N)c(N5CC6CCC(C5)N6)cc(F)c4C3)sc2n1
• InChI: InChI=1S/C25H25FN6O2S.3C24H27FN4O3S/c1-12-2-5-16-21(28)23(35-25(16)29-12)24(33)31-15-6-17-19(26)7-20(18(8-27)22(17)34-11-15)32-9-13-3-4-14(10-32)30-13;1-11-3-5-16-20(27)22(33-24(16)28-11)23(30)29-14-7-12-4-6-15(19(25)21(12)32-10-14)13-8-17(26)18(9-13)31-2;2*1-12-3-4-15-22(27)23(33-24(15)28-12)19(30)6-13-5-14-7-16(25)18(8-20(14)32-11-13)29-9-17(26)21(10-29)31-2/h2,5,7,13-15,30H,3-4,6,9-11,28H2,1H3,(H,31,33);3-6,13-14,17-18H,7-10,26-27H2,1-2H3,(H,29,30);2*3-4,7-8,13,17,21H,5-6,9-11,26-27H2,1-2H3/t13?,14?,15-;13?,14-,17+,18+;2*13-,17+,21+/m1100/s1
• InChIKey: URZHJUZFUOFONU-JTOSLEQGSA-N
• XLogP: 12.78
• TPSA: 436.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1904.29
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-methoxycyclopentyl]-8-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;bis(2-[(3S)-7-[(3R,4R)-3-amino-4-methoxypyrrolidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)ethanone)?

The IUPAC name of 3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-methoxycyclopentyl]-8-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;bis(2-[(3S)-7-[(3R,4R)-3-amino-4-methoxypyrrolidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)ethanone) (CID 167675188) is 3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-methoxycyclopentyl]-8-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;bis(2-[(3S)-7-[(3R,4R)-3-amino-4-methoxypyrrolidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)ethanone).

What is the SMILES notation for 3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-methoxycyclopentyl]-8-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;bis(2-[(3S)-7-[(3R,4R)-3-amino-4-methoxypyrrolidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)ethanone)?

The canonical SMILES for 3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-methoxycyclopentyl]-8-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;bis(2-[(3S)-7-[(3R,4R)-3-amino-4-methoxypyrrolidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)ethanone) is CO[C@@H]1CN(c2cc3c(cc2F)C[C@@H](CC(=O)c2sc4nc(C)ccc4c2N)CO3)C[C@H]1N.CO[C@@H]1CN(c2cc3c(cc2F)C[C@@H](CC(=O)c2sc4nc(C)ccc4c2N)CO3)C[C@H]1N.CO[C@H]1CC(c2ccc3c(c2F)OC[C@H](NC(=O)c2sc4nc(C)ccc4c2N)C3)C[C@@H]1N.Cc1ccc2c(N)c(C(=O)N[C@H]3COc4c(C#N)c(N5CC6CCC(C5)N6)cc(F)c4C3)sc2n1.

What is the InChIKey of 3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-methoxycyclopentyl]-8-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;bis(2-[(3S)-7-[(3R,4R)-3-amino-4-methoxypyrrolidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)ethanone)?

The InChIKey is URZHJUZFUOFONU-JTOSLEQGSA-N. The full InChI is InChI=1S/C25H25FN6O2S.3C24H27FN4O3S/c1-12-2-5-16-21(28)23(35-25(16)29-12)24(33)31-15-6-17-19(26)7-20(18(8-27)22(17)34-11-15)32-9-13-3-4-14(10-32)30-13;1-11-3-5-16-20(27)22(33-24(16)28-11)23(30)29-14-7-12-4-6-15(19(25)21(12)32-10-14)13-8-17(26)18(9-13)31-2;2*1-12-3-4-15-22(27)23(33-24(15)28-12)19(30)6-13-5-14-7-16(25)18(8-20(14)32-11-13)29-9-17(26)21(10-29)31-2/h2,5,7,13-15,30H,3-4,6,9-11,28H2,1H3,(H,31,33);3-6,13-14,17-18H,7-10,26-27H2,1-2H3,(H,29,30);2*3-4,7-8,13,17,21H,5-6,9-11,26-27H2,1-2H3/t13?,14?,15-;13?,14-,17+,18+;2*13-,17+,21+/m1100/s1.

What are the key properties of 3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-methoxycyclopentyl]-8-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;bis(2-[(3S)-7-[(3R,4R)-3-amino-4-methoxypyrrolidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)ethanone)?

3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-methoxycyclopentyl]-8-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;bis(2-[(3S)-7-[(3R,4R)-3-amino-4-methoxypyrrolidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)ethanone) has a molecular weight of 1904.29 g/mol, XLogP of 12.78, 17 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(3R)-7-[(3S,4S)-3-amino-4-methoxycyclopentyl]-8-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;bis(2-[(3S)-7-[(3R,4R)-3-amino-4-methoxypyrrolidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)ethanone) is sourced from PubChem (CID 167675188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).