N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C42H41ClF6N8O4S — CID 118955263

IUPACN-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCC(C)N1CCO[C@](C)(C#Cc2ccc(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)n2)C1
InChIInChI=1S/C42H41ClF6N8O4S/c1-21(2)56-12-13-61-41(3,20-56)11-10-25-6-7-26(27-8-9-30(43)34-37(27)55(4)53-40(34)54-62(5,59)60)35(50-25)31(16-22-14-23(44)17-24(45)15-22)51-32(58)19-57-38-33(36(52-57)39(46)47)28-18-29(28)42(38,48)49/h6-9,14-15,17,21,28-29,31,39H,12-13,16,18-20H2,1-5H3,(H,51,58)(H,53,54)/t28-,29+,31-,41+/m0/s1
InChIKeyDWQJNJBAFGZUQD-BPWRTOIBSA-N
MW903.35 g/mol
LogP7.23
Rot. Bonds11

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 118955263) has the molecular formula C42H41ClF6N8O4S and a molecular weight of 903.35 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
PubChem CID118955263
Molecular FormulaC42H41ClF6N8O4S
Molecular Weight903.35 g/mol
Exact Mass902.26
IUPAC NameN-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCC(C)N1CCO[C@](C)(C#Cc2ccc(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)n2)C1
InChIInChI=1S/C42H41ClF6N8O4S/c1-21(2)56-12-13-61-41(3,20-56)11-10-25-6-7-26(27-8-9-30(43)34-37(27)55(4)53-40(34)54-62(5,59)60)35(50-25)31(16-22-14-23(44)17-24(45)15-22)51-32(58)19-57-38-33(36(52-57)39(46)47)28-18-29(28)42(38,48)49/h6-9,14-15,17,21,28-29,31,39H,12-13,16,18-20H2,1-5H3,(H,51,58)(H,53,54)/t28-,29+,31-,41+/m0/s1
InChIKeyDWQJNJBAFGZUQD-BPWRTOIBSA-N
XLogP7.23
TPSA136.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.35
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 118955263) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is CC(C)N1CCO[C@](C)(C#Cc2ccc(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)n2)C1.
What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The InChIKey is DWQJNJBAFGZUQD-BPWRTOIBSA-N. The full InChI is InChI=1S/C42H41ClF6N8O4S/c1-21(2)56-12-13-61-41(3,20-56)11-10-25-6-7-26(27-8-9-30(43)34-37(27)55(4)53-40(34)54-62(5,59)60)35(50-25)31(16-22-14-23(44)17-24(45)15-22)51-32(58)19-57-38-33(36(52-57)39(46)47)28-18-29(28)42(38,48)49/h6-9,14-15,17,21,28-29,31,39H,12-13,16,18-20H2,1-5H3,(H,51,58)(H,53,54)/t28-,29+,31-,41+/m0/s1.
What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 903.35 g/mol, XLogP of 7.23, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-2-yl]ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 118955263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).