N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C36H33F5N8O — CID 90385643

IUPACN-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCC(F)c1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2nc(C#CC(C)(C)C)ccc2-c2cccn3c(N)nnc23)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C36H33F5N8O/c1-18(37)30-29-25-16-26(25)36(40,41)32(29)49(47-30)17-28(50)44-27(14-19-12-20(38)15-21(39)13-19)31-23(8-7-22(43-31)9-10-35(2,3)4)24-6-5-11-48-33(24)45-46-34(48)42/h5-8,11-13,15,18,25-27H,14,16-17H2,1-4H3,(H2,42,46)(H,44,50)/t18?,25-,26+,27-/m0/s1
InChIKeyBARSPDHTVLXAHT-DRKASAGWSA-N
MW688.71 g/mol
LogP6.59
Rot. Bonds8

About N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 90385643) has the molecular formula C36H33F5N8O and a molecular weight of 688.71 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
PubChem CID90385643
Molecular FormulaC36H33F5N8O
Molecular Weight688.71 g/mol
Exact Mass688.27
IUPAC NameN-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCC(F)c1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2nc(C#CC(C)(C)C)ccc2-c2cccn3c(N)nnc23)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C36H33F5N8O/c1-18(37)30-29-25-16-26(25)36(40,41)32(29)49(47-30)17-28(50)44-27(14-19-12-20(38)15-21(39)13-19)31-23(8-7-22(43-31)9-10-35(2,3)4)24-6-5-11-48-33(24)45-46-34(48)42/h5-8,11-13,15,18,25-27H,14,16-17H2,1-4H3,(H2,42,46)(H,44,50)/t18?,25-,26+,27-/m0/s1
InChIKeyBARSPDHTVLXAHT-DRKASAGWSA-N
XLogP6.59
TPSA116.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.71
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The IUPAC name of N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 90385643) is N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-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-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is CC(F)c1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2nc(C#CC(C)(C)C)ccc2-c2cccn3c(N)nnc23)c2c1[C@H]1C[C@H]1C2(F)F.
What is the InChIKey of N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The InChIKey is BARSPDHTVLXAHT-DRKASAGWSA-N. The full InChI is InChI=1S/C36H33F5N8O/c1-18(37)30-29-25-16-26(25)36(40,41)32(29)49(47-30)17-28(50)44-27(14-19-12-20(38)15-21(39)13-19)31-23(8-7-22(43-31)9-10-35(2,3)4)24-6-5-11-48-33(24)45-46-34(48)42/h5-8,11-13,15,18,25-27H,14,16-17H2,1-4H3,(H2,42,46)(H,44,50)/t18?,25-,26+,27-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 688.71 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 90385643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).