N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3S)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3R)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine

C112H130F20N14S2 — CID 159638697

About N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3S)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3R)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine

N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3S)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3R)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine (PubChem CID 159638697) has the molecular formula C112H130F20N14S2 and a molecular weight of 2116.46 g/mol. Its IUPAC name is N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3S)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3R)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine.

Molecular Properties

• Compound Name: N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3S)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3R)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
• PubChem CID: 159638697
• Molecular Formula: C112H130F20N14S2
• Molecular Weight: 2116.46 g/mol
• Exact Mass: 2114.97
• IUPAC Name: N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3S)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3R)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
• SMILES: CCC(F)(F)CN1[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2c([nH]c3ccccc23)C[C@@H]1C.CCC(F)(F)CN1[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2c(sc3ccccc23)C[C@@H]1C.CCC(F)(F)CN1[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2c([nH]c3ccccc23)C[C@H]1C.CCC(F)(F)CN1[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2c(sc3ccccc23)C[C@H]1C
• InChI: InChI=1S/2C28H33F5N4.2C28H32F5N3S/c2*1-3-28(32,33)16-37-17(2)11-24-25(20-7-4-5-8-23(20)35-24)27(37)26-21(30)12-18(13-22(26)31)34-19-14-36(15-19)10-6-9-29;2*1-3-28(32,33)16-36-17(2)11-24-25(20-7-4-5-8-23(20)37-24)27(36)26-21(30)12-18(13-22(26)31)34-19-14-35(15-19)10-6-9-29/h2*4-5,7-8,12-13,17,19,27,34-35H,3,6,9-11,14-16H2,1-2H3;2*4-5,7-8,12-13,17,19,27,34H,3,6,9-11,14-16H2,1-2H3/t4*17-,27+/m1010/s1
• InChIKey: MQBMJMGNFPQZQP-QKYDQFTESA-N
• XLogP: 26.60
• TPSA: 105.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2116.46
LogP ≤ 5	26.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3S)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3R)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The IUPAC name of N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3S)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3R)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine (CID 159638697) is N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3S)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3R)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine.

What is the SMILES notation for N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3S)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3R)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The canonical SMILES for N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3S)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3R)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine is CCC(F)(F)CN1[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2c([nH]c3ccccc23)C[C@@H]1C.CCC(F)(F)CN1[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2c(sc3ccccc23)C[C@@H]1C.CCC(F)(F)CN1[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2c([nH]c3ccccc23)C[C@H]1C.CCC(F)(F)CN1[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2c(sc3ccccc23)C[C@H]1C.

What is the InChIKey of N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3S)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3R)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The InChIKey is MQBMJMGNFPQZQP-QKYDQFTESA-N. The full InChI is InChI=1S/2C28H33F5N4.2C28H32F5N3S/c2*1-3-28(32,33)16-37-17(2)11-24-25(20-7-4-5-8-23(20)35-24)27(37)26-21(30)12-18(13-22(26)31)34-19-14-36(15-19)10-6-9-29;2*1-3-28(32,33)16-36-17(2)11-24-25(20-7-4-5-8-23(20)37-24)27(36)26-21(30)12-18(13-22(26)31)34-19-14-35(15-19)10-6-9-29/h2*4-5,7-8,12-13,17,19,27,34-35H,3,6,9-11,14-16H2,1-2H3;2*4-5,7-8,12-13,17,19,27,34H,3,6,9-11,14-16H2,1-2H3/t4*17-,27+/m1010/s1.

What are the key properties of N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3S)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3R)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine?

N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3S)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3R)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine has a molecular weight of 2116.46 g/mol, XLogP of 26.60, 36 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3S)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3R)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine is sourced from PubChem (CID 159638697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).