N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide

C36H31F8N7O2 — CID 78320762

IUPACN-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
SMILESCn1nc(N)c2cccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)c21
InChIInChI=1S/C36H31F8N7O2/c1-34(2,53)10-9-21-7-8-22(23-5-4-6-24-30(23)50(3)49-33(24)45)28(46-21)25(15-18-13-19(37)16-20(38)14-18)47-26(52)17-51-31-27(29(48-51)32(39)40)35(41,42)11-12-36(31,43)44/h4-8,13-14,16,25,32,53H,11-12,15,17H2,1-3H3,(H2,45,49)(H,47,52)/t25-/m0/s1
InChIKeyTXRZYKDPFKQAPJ-VWLOTQADSA-N
MW745.68 g/mol
LogP6.83
Rot. Bonds8

About N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide

N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide (PubChem CID 78320762) has the molecular formula C36H31F8N7O2 and a molecular weight of 745.68 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
PubChem CID78320762
Molecular FormulaC36H31F8N7O2
Molecular Weight745.68 g/mol
Exact Mass745.24
IUPAC NameN-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
SMILESCn1nc(N)c2cccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)c21
InChIInChI=1S/C36H31F8N7O2/c1-34(2,53)10-9-21-7-8-22(23-5-4-6-24-30(23)50(3)49-33(24)45)28(46-21)25(15-18-13-19(37)16-20(38)14-18)47-26(52)17-51-31-27(29(48-51)32(39)40)35(41,42)11-12-36(31,43)44/h4-8,13-14,16,25,32,53H,11-12,15,17H2,1-3H3,(H2,45,49)(H,47,52)/t25-/m0/s1
InChIKeyTXRZYKDPFKQAPJ-VWLOTQADSA-N
XLogP6.83
TPSA123.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.68
LogP ≤ 56.83
H-Bond Donors ≤ 53
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-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide (CID 78320762) is N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide is Cn1nc(N)c2cccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)c21.
What is the InChIKey of N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
The InChIKey is TXRZYKDPFKQAPJ-VWLOTQADSA-N. The full InChI is InChI=1S/C36H31F8N7O2/c1-34(2,53)10-9-21-7-8-22(23-5-4-6-24-30(23)50(3)49-33(24)45)28(46-21)25(15-18-13-19(37)16-20(38)14-18)47-26(52)17-51-31-27(29(48-51)32(39)40)35(41,42)11-12-36(31,43)44/h4-8,13-14,16,25,32,53H,11-12,15,17H2,1-3H3,(H2,45,49)(H,47,52)/t25-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide has a molecular weight of 745.68 g/mol, XLogP of 6.83, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide is sourced from PubChem (CID 78320762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).