N-[(1S)-1-[6-[2-[(2R)-4-acetyl-2-methylmorpholin-2-yl]ethynyl]-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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

C41H37ClF6N8O5S — CID 118955291

IUPACN-[(1S)-1-[6-[2-[(2R)-4-acetyl-2-methylmorpholin-2-yl]ethynyl]-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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(=O)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/C41H37ClF6N8O5S/c1-20(57)55-11-12-61-40(2,19-55)10-9-24-5-6-25(26-7-8-29(42)33-36(26)54(3)52-39(33)53-62(4,59)60)34(49-24)30(15-21-13-22(43)16-23(44)14-21)50-31(58)18-56-37-32(35(51-56)38(45)46)27-17-28(27)41(37,47)48/h5-8,13-14,16,27-28,30,38H,11-12,15,17-19H2,1-4H3,(H,50,58)(H,52,53)/t27-,28+,30-,40+/m0/s1
InChIKeyUKQNLUNBQQXYNR-UCUJTUASSA-N
MW903.31 g/mol
LogP6.37
Rot. Bonds10

About N-[(1S)-1-[6-[2-[(2R)-4-acetyl-2-methylmorpholin-2-yl]ethynyl]-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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-[6-[2-[(2R)-4-acetyl-2-methylmorpholin-2-yl]ethynyl]-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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 118955291) has the molecular formula C41H37ClF6N8O5S and a molecular weight of 903.31 g/mol. Its IUPAC name is N-[(1S)-1-[6-[2-[(2R)-4-acetyl-2-methylmorpholin-2-yl]ethynyl]-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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-[6-[2-[(2R)-4-acetyl-2-methylmorpholin-2-yl]ethynyl]-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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 CID118955291
Molecular FormulaC41H37ClF6N8O5S
Molecular Weight903.31 g/mol
Exact Mass902.22
IUPAC NameN-[(1S)-1-[6-[2-[(2R)-4-acetyl-2-methylmorpholin-2-yl]ethynyl]-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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(=O)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/C41H37ClF6N8O5S/c1-20(57)55-11-12-61-40(2,19-55)10-9-24-5-6-25(26-7-8-29(42)33-36(26)54(3)52-39(33)53-62(4,59)60)34(49-24)30(15-21-13-22(43)16-23(44)14-21)50-31(58)18-56-37-32(35(51-56)38(45)46)27-17-28(27)41(37,47)48/h5-8,13-14,16,27-28,30,38H,11-12,15,17-19H2,1-4H3,(H,50,58)(H,52,53)/t27-,28+,30-,40+/m0/s1
InChIKeyUKQNLUNBQQXYNR-UCUJTUASSA-N
XLogP6.37
TPSA153.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.31
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-[2-[(2R)-4-acetyl-2-methylmorpholin-2-yl]ethynyl]-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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-[6-[2-[(2R)-4-acetyl-2-methylmorpholin-2-yl]ethynyl]-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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 118955291) is N-[(1S)-1-[6-[2-[(2R)-4-acetyl-2-methylmorpholin-2-yl]ethynyl]-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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-[6-[2-[(2R)-4-acetyl-2-methylmorpholin-2-yl]ethynyl]-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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-[6-[2-[(2R)-4-acetyl-2-methylmorpholin-2-yl]ethynyl]-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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(=O)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-[6-[2-[(2R)-4-acetyl-2-methylmorpholin-2-yl]ethynyl]-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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 UKQNLUNBQQXYNR-UCUJTUASSA-N. The full InChI is InChI=1S/C41H37ClF6N8O5S/c1-20(57)55-11-12-61-40(2,19-55)10-9-24-5-6-25(26-7-8-29(42)33-36(26)54(3)52-39(33)53-62(4,59)60)34(49-24)30(15-21-13-22(43)16-23(44)14-21)50-31(58)18-56-37-32(35(51-56)38(45)46)27-17-28(27)41(37,47)48/h5-8,13-14,16,27-28,30,38H,11-12,15,17-19H2,1-4H3,(H,50,58)(H,52,53)/t27-,28+,30-,40+/m0/s1.
What are the key properties of N-[(1S)-1-[6-[2-[(2R)-4-acetyl-2-methylmorpholin-2-yl]ethynyl]-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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-[6-[2-[(2R)-4-acetyl-2-methylmorpholin-2-yl]ethynyl]-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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 903.31 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[6-[2-[(2R)-4-acetyl-2-methylmorpholin-2-yl]ethynyl]-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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 118955291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).