N-[(1S)-1-[3-[4-chloro-3-(N'-methylsulfonylcarbamimidoyl)-2-(2,2,2-trifluoroethylamino)phenyl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C41H37ClF10N10O5S — CID 162616031

About N-[(1S)-1-[3-[4-chloro-3-(N'-methylsulfonylcarbamimidoyl)-2-(2,2,2-trifluoroethylamino)phenyl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[3-[4-chloro-3-(N'-methylsulfonylcarbamimidoyl)-2-(2,2,2-trifluoroethylamino)phenyl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 162616031) has the molecular formula C41H37ClF10N10O5S and a molecular weight of 1007.31 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(N'-methylsulfonylcarbamimidoyl)-2-(2,2,2-trifluoroethylamino)phenyl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-(N'-methylsulfonylcarbamimidoyl)-2-(2,2,2-trifluoroethylamino)phenyl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 162616031
• Molecular Formula: C41H37ClF10N10O5S
• Molecular Weight: 1007.31 g/mol
• Exact Mass: 1006.22
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(N'-methylsulfonylcarbamimidoyl)-2-(2,2,2-trifluoroethylamino)phenyl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: C[C@@H]1CN(c2ccc3c(=O)n(-c4ccc(Cl)c(C(N)=NS(C)(=O)=O)c4NCC(F)(F)F)c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc3n2)C[C@H](C)O1
• InChI: InChI=1S/C41H37ClF10N10O5S/c1-17-13-60(14-18(2)67-17)28-7-4-22-36(56-28)57-37(62(38(22)64)27-6-5-25(42)31(35(53)59-68(3,65)66)32(27)54-16-39(45,46)47)26(10-19-8-20(43)11-21(44)9-19)55-29(63)15-61-34-30(33(58-61)41(50,51)52)23-12-24(23)40(34,48)49/h4-9,11,17-18,23-24,26,54H,10,12-16H2,1-3H3,(H2,53,59)(H,55,63)/t17-,18+,23-,24+,26-/m0/s1
• InChIKey: LYXQWNJFGIPLMF-JQECKAHISA-N
• XLogP: 6.49
• TPSA: 191.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.31
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(N'-methylsulfonylcarbamimidoyl)-2-(2,2,2-trifluoroethylamino)phenyl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(N'-methylsulfonylcarbamimidoyl)-2-(2,2,2-trifluoroethylamino)phenyl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 162616031) is N-[(1S)-1-[3-[4-chloro-3-(N'-methylsulfonylcarbamimidoyl)-2-(2,2,2-trifluoroethylamino)phenyl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(N'-methylsulfonylcarbamimidoyl)-2-(2,2,2-trifluoroethylamino)phenyl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(N'-methylsulfonylcarbamimidoyl)-2-(2,2,2-trifluoroethylamino)phenyl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is C[C@@H]1CN(c2ccc3c(=O)n(-c4ccc(Cl)c(C(N)=NS(C)(=O)=O)c4NCC(F)(F)F)c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc3n2)C[C@H](C)O1.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(N'-methylsulfonylcarbamimidoyl)-2-(2,2,2-trifluoroethylamino)phenyl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is LYXQWNJFGIPLMF-JQECKAHISA-N. The full InChI is InChI=1S/C41H37ClF10N10O5S/c1-17-13-60(14-18(2)67-17)28-7-4-22-36(56-28)57-37(62(38(22)64)27-6-5-25(42)31(35(53)59-68(3,65)66)32(27)54-16-39(45,46)47)26(10-19-8-20(43)11-21(44)9-19)55-29(63)15-61-34-30(33(58-61)41(50,51)52)23-12-24(23)40(34,48)49/h4-9,11,17-18,23-24,26,54H,10,12-16H2,1-3H3,(H2,53,59)(H,55,63)/t17-,18+,23-,24+,26-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(N'-methylsulfonylcarbamimidoyl)-2-(2,2,2-trifluoroethylamino)phenyl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

N-[(1S)-1-[3-[4-chloro-3-(N'-methylsulfonylcarbamimidoyl)-2-(2,2,2-trifluoroethylamino)phenyl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 1007.31 g/mol, XLogP of 6.49, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-3-(N'-methylsulfonylcarbamimidoyl)-2-(2,2,2-trifluoroethylamino)phenyl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 162616031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).