N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-pyridin-3-yl-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

C37H29ClF6N8O3S — CID 123536244

IUPACN-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-pyridin-3-yl-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(-c4cccnc4)cnc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CC43)c21
InChIInChI=1S/C37H29ClF6N8O3S/c1-51-33-22(5-6-26(38)30(33)36(49-51)50-56(2,54)55)23-11-19(18-4-3-7-45-14-18)15-46-31(23)27(10-17-8-20(39)12-21(40)9-17)47-28(53)16-52-34-29(32(48-52)35(41)42)24-13-25(24)37(34,43)44/h3-9,11-12,14-15,24-25,27,35H,10,13,16H2,1-2H3,(H,47,53)(H,49,50)
InChIKeyPAPOTPXQCMAISW-UHFFFAOYSA-N
MW815.20 g/mol
LogP7.44
Rot. Bonds11

About N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-pyridin-3-yl-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-pyridin-3-yl-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 123536244) has the molecular formula C37H29ClF6N8O3S and a molecular weight of 815.20 g/mol. Its IUPAC name is N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-pyridin-3-yl-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-pyridin-3-yl-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 CID123536244
Molecular FormulaC37H29ClF6N8O3S
Molecular Weight815.20 g/mol
Exact Mass814.17
IUPAC NameN-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-pyridin-3-yl-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(-c4cccnc4)cnc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CC43)c21
InChIInChI=1S/C37H29ClF6N8O3S/c1-51-33-22(5-6-26(38)30(33)36(49-51)50-56(2,54)55)23-11-19(18-4-3-7-45-14-18)15-46-31(23)27(10-17-8-20(39)12-21(40)9-17)47-28(53)16-52-34-29(32(48-52)35(41)42)24-13-25(24)37(34,43)44/h3-9,11-12,14-15,24-25,27,35H,10,13,16H2,1-2H3,(H,47,53)(H,49,50)
InChIKeyPAPOTPXQCMAISW-UHFFFAOYSA-N
XLogP7.44
TPSA136.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.20
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-pyridin-3-yl-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-pyridin-3-yl-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 123536244) is N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-pyridin-3-yl-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-pyridin-3-yl-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-pyridin-3-yl-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(-c4cccnc4)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-pyridin-3-yl-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 PAPOTPXQCMAISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29ClF6N8O3S/c1-51-33-22(5-6-26(38)30(33)36(49-51)50-56(2,54)55)23-11-19(18-4-3-7-45-14-18)15-46-31(23)27(10-17-8-20(39)12-21(40)9-17)47-28(53)16-52-34-29(32(48-52)35(41)42)24-13-25(24)37(34,43)44/h3-9,11-12,14-15,24-25,27,35H,10,13,16H2,1-2H3,(H,47,53)(H,49,50).
What are the key properties of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-pyridin-3-yl-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-pyridin-3-yl-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 815.20 g/mol, XLogP of 7.44, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-pyridin-3-yl-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 123536244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).