N-[(1S)-2-(3,5-difluorophenyl)-1-[6-ethenyl-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]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

C34H28F7N7O3S — CID 90385719

IUPACN-[(1S)-2-(3,5-difluorophenyl)-1-[6-ethenyl-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]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
SMILESC=Cc1ccc(-c2cccc3c(NS(C)(=O)=O)nn(C)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1
InChIInChI=1S/C34H28F7N7O3S/c1-4-19-8-9-20(21-6-5-7-22-29(21)47(2)45-32(22)46-52(3,50)51)28(42-19)25(12-16-10-17(35)13-18(36)11-16)43-26(49)15-48-31-27(30(44-48)34(39,40)41)23-14-24(23)33(31,37)38/h4-11,13,23-25H,1,12,14-15H2,2-3H3,(H,43,49)(H,45,46)/t23-,24+,25-/m0/s1
InChIKeyWPPXNNKTZWABMB-GVAUOCQISA-N
MW747.70 g/mol
LogP6.45
Rot. Bonds10

About N-[(1S)-2-(3,5-difluorophenyl)-1-[6-ethenyl-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]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)-2-(3,5-difluorophenyl)-1-[6-ethenyl-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]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 90385719) has the molecular formula C34H28F7N7O3S and a molecular weight of 747.70 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-ethenyl-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]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)-2-(3,5-difluorophenyl)-1-[6-ethenyl-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]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 CID90385719
Molecular FormulaC34H28F7N7O3S
Molecular Weight747.70 g/mol
Exact Mass747.19
IUPAC NameN-[(1S)-2-(3,5-difluorophenyl)-1-[6-ethenyl-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]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
SMILESC=Cc1ccc(-c2cccc3c(NS(C)(=O)=O)nn(C)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1
InChIInChI=1S/C34H28F7N7O3S/c1-4-19-8-9-20(21-6-5-7-22-29(21)47(2)45-32(22)46-52(3,50)51)28(42-19)25(12-16-10-17(35)13-18(36)11-16)43-26(49)15-48-31-27(30(44-48)34(39,40)41)23-14-24(23)33(31,37)38/h4-11,13,23-25H,1,12,14-15H2,2-3H3,(H,43,49)(H,45,46)/t23-,24+,25-/m0/s1
InChIKeyWPPXNNKTZWABMB-GVAUOCQISA-N
XLogP6.45
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.70
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-ethenyl-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]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)-2-(3,5-difluorophenyl)-1-[6-ethenyl-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]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 90385719) is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-ethenyl-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]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)-2-(3,5-difluorophenyl)-1-[6-ethenyl-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]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)-2-(3,5-difluorophenyl)-1-[6-ethenyl-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]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 C=Cc1ccc(-c2cccc3c(NS(C)(=O)=O)nn(C)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1.
What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-ethenyl-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]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 WPPXNNKTZWABMB-GVAUOCQISA-N. The full InChI is InChI=1S/C34H28F7N7O3S/c1-4-19-8-9-20(21-6-5-7-22-29(21)47(2)45-32(22)46-52(3,50)51)28(42-19)25(12-16-10-17(35)13-18(36)11-16)43-26(49)15-48-31-27(30(44-48)34(39,40)41)23-14-24(23)33(31,37)38/h4-11,13,23-25H,1,12,14-15H2,2-3H3,(H,43,49)(H,45,46)/t23-,24+,25-/m0/s1.
What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-ethenyl-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]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)-2-(3,5-difluorophenyl)-1-[6-ethenyl-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]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 747.70 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-ethenyl-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]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 90385719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).