N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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

C34H28F6N8O2 — CID 78322655

IUPACN-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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
SMILESCC(C)(O)C#Cc1ccc(-c2ccc3nnc(N)n3c2)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1
InChIInChI=1S/C34H28F6N8O2/c1-33(2,50)8-7-20-4-5-21(17-3-6-25-44-45-32(41)47(25)14-17)28(42-20)24(11-16-9-18(35)12-19(36)10-16)43-26(49)15-48-30-27(29(46-48)31(37)38)22-13-23(22)34(30,39)40/h3-6,9-10,12,14,22-24,31,50H,11,13,15H2,1-2H3,(H2,41,45)(H,43,49)/t22-,23+,24-/m0/s1
InChIKeyQNTPMHFSONECHM-VXNXHJTFSA-N
MW694.64 g/mol
LogP5.22
Rot. Bonds8

About N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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 78322655) has the molecular formula C34H28F6N8O2 and a molecular weight of 694.64 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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 CID78322655
Molecular FormulaC34H28F6N8O2
Molecular Weight694.64 g/mol
Exact Mass694.22
IUPAC NameN-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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
SMILESCC(C)(O)C#Cc1ccc(-c2ccc3nnc(N)n3c2)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1
InChIInChI=1S/C34H28F6N8O2/c1-33(2,50)8-7-20-4-5-21(17-3-6-25-44-45-32(41)47(25)14-17)28(42-20)24(11-16-9-18(35)12-19(36)10-16)43-26(49)15-48-30-27(29(46-48)31(37)38)22-13-23(22)34(30,39)40/h3-6,9-10,12,14,22-24,31,50H,11,13,15H2,1-2H3,(H2,41,45)(H,43,49)/t22-,23+,24-/m0/s1
InChIKeyQNTPMHFSONECHM-VXNXHJTFSA-N
XLogP5.22
TPSA136.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.64
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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 78322655) is N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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 CC(C)(O)C#Cc1ccc(-c2ccc3nnc(N)n3c2)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1.
What is the InChIKey of N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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 QNTPMHFSONECHM-VXNXHJTFSA-N. The full InChI is InChI=1S/C34H28F6N8O2/c1-33(2,50)8-7-20-4-5-21(17-3-6-25-44-45-32(41)47(25)14-17)28(42-20)24(11-16-9-18(35)12-19(36)10-16)43-26(49)15-48-30-27(29(46-48)31(37)38)22-13-23(22)34(30,39)40/h3-6,9-10,12,14,22-24,31,50H,11,13,15H2,1-2H3,(H2,41,45)(H,43,49)/t22-,23+,24-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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 694.64 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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 78322655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).