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

C32H27F7N8O3S — CID 90281176

IUPACN-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCn1nc(NS(C)(=O)=O)c2cccc(-c3cc(N)cnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
InChIInChI=1S/C32H27F7N8O3S/c1-46-27-18(4-3-5-19(27)30(44-46)45-51(2,49)50)20-10-17(40)12-41-26(20)23(8-14-6-15(33)9-16(34)7-14)42-24(48)13-47-29-25(28(43-47)32(37,38)39)21-11-22(21)31(29,35)36/h3-7,9-10,12,21-23H,8,11,13,40H2,1-2H3,(H,42,48)(H,44,45)/t21-,22+,23-/m0/s1
InChIKeyNCRJDRDQEXEIFX-ZRBLBEILSA-N
MW736.67 g/mol
LogP5.39
Rot. Bonds9

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

N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 90281176) has the molecular formula C32H27F7N8O3S and a molecular weight of 736.67 g/mol. Its IUPAC name is N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
PubChem CID90281176
Molecular FormulaC32H27F7N8O3S
Molecular Weight736.67 g/mol
Exact Mass736.18
IUPAC NameN-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCn1nc(NS(C)(=O)=O)c2cccc(-c3cc(N)cnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
InChIInChI=1S/C32H27F7N8O3S/c1-46-27-18(4-3-5-19(27)30(44-46)45-51(2,49)50)20-10-17(40)12-41-26(20)23(8-14-6-15(33)9-16(34)7-14)42-24(48)13-47-29-25(28(43-47)32(37,38)39)21-11-22(21)31(29,35)36/h3-7,9-10,12,21-23H,8,11,13,40H2,1-2H3,(H,42,48)(H,44,45)/t21-,22+,23-/m0/s1
InChIKeyNCRJDRDQEXEIFX-ZRBLBEILSA-N
XLogP5.39
TPSA149.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.67
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The IUPAC name of N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 90281176) is N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-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-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Cn1nc(NS(C)(=O)=O)c2cccc(-c3cc(N)cnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.
What is the InChIKey of N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The InChIKey is NCRJDRDQEXEIFX-ZRBLBEILSA-N. The full InChI is InChI=1S/C32H27F7N8O3S/c1-46-27-18(4-3-5-19(27)30(44-46)45-51(2,49)50)20-10-17(40)12-41-26(20)23(8-14-6-15(33)9-16(34)7-14)42-24(48)13-47-29-25(28(43-47)32(37,38)39)21-11-22(21)31(29,35)36/h3-7,9-10,12,21-23H,8,11,13,40H2,1-2H3,(H,42,48)(H,44,45)/t21-,22+,23-/m0/s1.
What are the key properties of N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 736.67 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 90281176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).