N-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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

C31H27F6N9O3S — CID 90281404

IUPACN-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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
SMILESCn1nc(NS(C)(=O)=O)c2cccc(-c3nc(N)cnc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
InChIInChI=1S/C31H27F6N9O3S/c1-45-27-16(4-3-5-17(27)30(43-45)44-50(2,48)49)24-25(39-11-21(38)41-24)20(8-13-6-14(32)9-15(33)7-13)40-22(47)12-46-28-23(26(42-46)29(34)35)18-10-19(18)31(28,36)37/h3-7,9,11,18-20,29H,8,10,12H2,1-2H3,(H2,38,41)(H,40,47)(H,43,44)/t18-,19+,20?/m0/s1
InChIKeyUXNIEIOOLKVQIF-ABZYKWASSA-N
MW719.67 g/mol
LogP4.71
Rot. Bonds10

About N-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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 90281404) has the molecular formula C31H27F6N9O3S and a molecular weight of 719.67 g/mol. Its IUPAC name is N-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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 CID90281404
Molecular FormulaC31H27F6N9O3S
Molecular Weight719.67 g/mol
Exact Mass719.19
IUPAC NameN-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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
SMILESCn1nc(NS(C)(=O)=O)c2cccc(-c3nc(N)cnc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
InChIInChI=1S/C31H27F6N9O3S/c1-45-27-16(4-3-5-17(27)30(43-45)44-50(2,48)49)24-25(39-11-21(38)41-24)20(8-13-6-14(32)9-15(33)7-13)40-22(47)12-46-28-23(26(42-46)29(34)35)18-10-19(18)31(28,36)37/h3-7,9,11,18-20,29H,8,10,12H2,1-2H3,(H2,38,41)(H,40,47)(H,43,44)/t18-,19+,20?/m0/s1
InChIKeyUXNIEIOOLKVQIF-ABZYKWASSA-N
XLogP4.71
TPSA162.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.67
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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 90281404) is N-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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 Cn1nc(NS(C)(=O)=O)c2cccc(-c3nc(N)cnc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.
What is the InChIKey of N-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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 UXNIEIOOLKVQIF-ABZYKWASSA-N. The full InChI is InChI=1S/C31H27F6N9O3S/c1-45-27-16(4-3-5-17(27)30(43-45)44-50(2,48)49)24-25(39-11-21(38)41-24)20(8-13-6-14(32)9-15(33)7-13)40-22(47)12-46-28-23(26(42-46)29(34)35)18-10-19(18)31(28,36)37/h3-7,9,11,18-20,29H,8,10,12H2,1-2H3,(H2,38,41)(H,40,47)(H,43,44)/t18-,19+,20?/m0/s1.
What are the key properties of N-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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 719.67 g/mol, XLogP of 4.71, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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 90281404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).