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

C38H30ClF6N7O3S — CID 123137224

IUPACN-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-phenyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc(-c4ccccc4)cnc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CC43)c21
InChIInChI=1S/C38H30ClF6N7O3S/c1-51-34-23(8-9-27(39)31(34)37(49-51)50-56(2,54)55)24-13-20(19-6-4-3-5-7-19)16-46-32(24)28(12-18-10-21(40)14-22(41)11-18)47-29(53)17-52-35-30(33(48-52)36(42)43)25-15-26(25)38(35,44)45/h3-11,13-14,16,25-26,28,36H,12,15,17H2,1-2H3,(H,47,53)(H,49,50)
InChIKeyFAEYDOXPMRIIRX-UHFFFAOYSA-N
MW814.21 g/mol
LogP8.05
Rot. Bonds11

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

N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-phenyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 123137224) has the molecular formula C38H30ClF6N7O3S and a molecular weight of 814.21 g/mol. Its IUPAC name is N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-phenyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-phenyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
PubChem CID123137224
Molecular FormulaC38H30ClF6N7O3S
Molecular Weight814.21 g/mol
Exact Mass813.17
IUPAC NameN-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-phenyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc(-c4ccccc4)cnc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CC43)c21
InChIInChI=1S/C38H30ClF6N7O3S/c1-51-34-23(8-9-27(39)31(34)37(49-51)50-56(2,54)55)24-13-20(19-6-4-3-5-7-19)16-46-32(24)28(12-18-10-21(40)14-22(41)11-18)47-29(53)17-52-35-30(33(48-52)36(42)43)25-15-26(25)38(35,44)45/h3-11,13-14,16,25-26,28,36H,12,15,17H2,1-2H3,(H,47,53)(H,49,50)
InChIKeyFAEYDOXPMRIIRX-UHFFFAOYSA-N
XLogP8.05
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.21
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-phenyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-phenyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 123137224) is N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-phenyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-phenyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-phenyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc(-c4ccccc4)cnc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CC43)c21.
What is the InChIKey of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-phenyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The InChIKey is FAEYDOXPMRIIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30ClF6N7O3S/c1-51-34-23(8-9-27(39)31(34)37(49-51)50-56(2,54)55)24-13-20(19-6-4-3-5-7-19)16-46-32(24)28(12-18-10-21(40)14-22(41)11-18)47-29(53)17-52-35-30(33(48-52)36(42)43)25-15-26(25)38(35,44)45/h3-11,13-14,16,25-26,28,36H,12,15,17H2,1-2H3,(H,47,53)(H,49,50).
What are the key properties of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-phenyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-phenyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[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 814.21 g/mol, XLogP of 8.05, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-phenyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[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 123137224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).