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

C35H27ClF6N8O2 — CID 135267526

IUPACN-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESC=C1[C@@H]2c3c(C(F)F)nn(CC(=O)N[C@@H](Cc4cc(F)cc(F)c4)c4nc(C#CC(C)(C)O)ccc4-c4ccc(Cl)n5c(N)nnc45)c3C(F)(F)[C@H]12
InChIInChI=1S/C35H27ClF6N8O2/c1-15-25-26-29(31(39)40)48-49(30(26)35(41,42)27(15)25)14-24(51)45-22(12-16-10-17(37)13-18(38)11-16)28-20(5-4-19(44-28)8-9-34(2,3)52)21-6-7-23(36)50-32(21)46-47-33(50)43/h4-7,10-11,13,22,25,27,31,52H,1,12,14H2,2-3H3,(H2,43,47)(H,45,51)/t22-,25+,27+/m0/s1
InChIKeyGTYZFHMRUQDQOB-GEWUYGHSSA-N
MW741.10 g/mol
LogP6.04
Rot. Bonds8

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

N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 135267526) has the molecular formula C35H27ClF6N8O2 and a molecular weight of 741.10 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-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-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
PubChem CID135267526
Molecular FormulaC35H27ClF6N8O2
Molecular Weight741.10 g/mol
Exact Mass740.18
IUPAC NameN-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESC=C1[C@@H]2c3c(C(F)F)nn(CC(=O)N[C@@H](Cc4cc(F)cc(F)c4)c4nc(C#CC(C)(C)O)ccc4-c4ccc(Cl)n5c(N)nnc45)c3C(F)(F)[C@H]12
InChIInChI=1S/C35H27ClF6N8O2/c1-15-25-26-29(31(39)40)48-49(30(26)35(41,42)27(15)25)14-24(51)45-22(12-16-10-17(37)13-18(38)11-16)28-20(5-4-19(44-28)8-9-34(2,3)52)21-6-7-23(36)50-32(21)46-47-33(50)43/h4-7,10-11,13,22,25,27,31,52H,1,12,14H2,2-3H3,(H2,43,47)(H,45,51)/t22-,25+,27+/m0/s1
InChIKeyGTYZFHMRUQDQOB-GEWUYGHSSA-N
XLogP6.04
TPSA136.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.10
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-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-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 135267526) is N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-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-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-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-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is C=C1[C@@H]2c3c(C(F)F)nn(CC(=O)N[C@@H](Cc4cc(F)cc(F)c4)c4nc(C#CC(C)(C)O)ccc4-c4ccc(Cl)n5c(N)nnc45)c3C(F)(F)[C@H]12.
What is the InChIKey of N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The InChIKey is GTYZFHMRUQDQOB-GEWUYGHSSA-N. The full InChI is InChI=1S/C35H27ClF6N8O2/c1-15-25-26-29(31(39)40)48-49(30(26)35(41,42)27(15)25)14-24(51)45-22(12-16-10-17(37)13-18(38)11-16)28-20(5-4-19(44-28)8-9-34(2,3)52)21-6-7-23(36)50-32(21)46-47-33(50)43/h4-7,10-11,13,22,25,27,31,52H,1,12,14H2,2-3H3,(H2,43,47)(H,45,51)/t22-,25+,27+/m0/s1.
What are the key properties of N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 741.10 g/mol, XLogP of 6.04, 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-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 135267526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).