N-[(1S)-1-[3-(3-amino-1H-indazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)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

C35H28F7N7O2 — CID 78322963

IUPACN-[(1S)-1-[3-(3-amino-1H-indazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)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
SMILESCC(C)(O)C#Cc1ccc(-c2ccc3[nH]nc(N)c3c2)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/C35H28F7N7O2/c1-33(2,51)8-7-20-4-5-21(17-3-6-25-23(12-17)32(43)47-46-25)29(44-20)26(11-16-9-18(36)13-19(37)10-16)45-27(50)15-49-31-28(30(48-49)35(40,41)42)22-14-24(22)34(31,38)39/h3-6,9-10,12-13,22,24,26,51H,11,14-15H2,1-2H3,(H,45,50)(H3,43,46,47)/t22-,24+,26-/m0/s1
InChIKeyYHEBVRRKCZUFOK-FBILRYNDSA-N
MW711.64 g/mol
LogP6.13
Rot. Bonds7

About N-[(1S)-1-[3-(3-amino-1H-indazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)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)-1-[3-(3-amino-1H-indazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)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 78322963) has the molecular formula C35H28F7N7O2 and a molecular weight of 711.64 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-amino-1H-indazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)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)-1-[3-(3-amino-1H-indazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)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 CID78322963
Molecular FormulaC35H28F7N7O2
Molecular Weight711.64 g/mol
Exact Mass711.22
IUPAC NameN-[(1S)-1-[3-(3-amino-1H-indazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)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
SMILESCC(C)(O)C#Cc1ccc(-c2ccc3[nH]nc(N)c3c2)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/C35H28F7N7O2/c1-33(2,51)8-7-20-4-5-21(17-3-6-25-23(12-17)32(43)47-46-25)29(44-20)26(11-16-9-18(36)13-19(37)10-16)45-27(50)15-49-31-28(30(48-49)35(40,41)42)22-14-24(22)34(31,38)39/h3-6,9-10,12-13,22,24,26,51H,11,14-15H2,1-2H3,(H,45,50)(H3,43,46,47)/t22-,24+,26-/m0/s1
InChIKeyYHEBVRRKCZUFOK-FBILRYNDSA-N
XLogP6.13
TPSA134.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.64
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-1H-indazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)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)-1-[3-(3-amino-1H-indazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)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 78322963) is N-[(1S)-1-[3-(3-amino-1H-indazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)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)-1-[3-(3-amino-1H-indazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)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)-1-[3-(3-amino-1H-indazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)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 CC(C)(O)C#Cc1ccc(-c2ccc3[nH]nc(N)c3c2)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)-1-[3-(3-amino-1H-indazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)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 YHEBVRRKCZUFOK-FBILRYNDSA-N. The full InChI is InChI=1S/C35H28F7N7O2/c1-33(2,51)8-7-20-4-5-21(17-3-6-25-23(12-17)32(43)47-46-25)29(44-20)26(11-16-9-18(36)13-19(37)10-16)45-27(50)15-49-31-28(30(48-49)35(40,41)42)22-14-24(22)34(31,38)39/h3-6,9-10,12-13,22,24,26,51H,11,14-15H2,1-2H3,(H,45,50)(H3,43,46,47)/t22-,24+,26-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(3-amino-1H-indazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)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)-1-[3-(3-amino-1H-indazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)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 711.64 g/mol, XLogP of 6.13, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(3-amino-1H-indazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)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 78322963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).