N-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide

C41H35F3N8O — CID 57388167

IUPACN-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c5ncc(F)cc45)c(F)cc3F)C2)c1
InChIInChI=1S/C41H35F3N8O/c1-51-24-35(46-25-51)40(53)48-31-19-11-18-30(21-31)47-38-34(44)22-33(43)37(49-38)36-32-20-29(42)23-45-39(32)52(50-36)41(26-12-5-2-6-13-26,27-14-7-3-8-15-27)28-16-9-4-10-17-28/h2-10,12-17,20,22-25,30-31H,11,18-19,21H2,1H3,(H,47,49)(H,48,53)/t30-,31+/m0/s1
InChIKeyPPRPTOZRULGRET-IOWSJCHKSA-N
MW712.78 g/mol
LogP7.64
Rot. Bonds9

About N-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide

N-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (PubChem CID 57388167) has the molecular formula C41H35F3N8O and a molecular weight of 712.78 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
PubChem CID57388167
Molecular FormulaC41H35F3N8O
Molecular Weight712.78 g/mol
Exact Mass712.29
IUPAC NameN-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c5ncc(F)cc45)c(F)cc3F)C2)c1
InChIInChI=1S/C41H35F3N8O/c1-51-24-35(46-25-51)40(53)48-31-19-11-18-30(21-31)47-38-34(44)22-33(43)37(49-38)36-32-20-29(42)23-45-39(32)52(50-36)41(26-12-5-2-6-13-26,27-14-7-3-8-15-27)28-16-9-4-10-17-28/h2-10,12-17,20,22-25,30-31H,11,18-19,21H2,1H3,(H,47,49)(H,48,53)/t30-,31+/m0/s1
InChIKeyPPRPTOZRULGRET-IOWSJCHKSA-N
XLogP7.64
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.78
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (CID 57388167) is N-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c5ncc(F)cc45)c(F)cc3F)C2)c1.
What is the InChIKey of N-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
The InChIKey is PPRPTOZRULGRET-IOWSJCHKSA-N. The full InChI is InChI=1S/C41H35F3N8O/c1-51-24-35(46-25-51)40(53)48-31-19-11-18-30(21-31)47-38-34(44)22-33(43)37(49-38)36-32-20-29(42)23-45-39(32)52(50-36)41(26-12-5-2-6-13-26,27-14-7-3-8-15-27)28-16-9-4-10-17-28/h2-10,12-17,20,22-25,30-31H,11,18-19,21H2,1H3,(H,47,49)(H,48,53)/t30-,31+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
N-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide has a molecular weight of 712.78 g/mol, XLogP of 7.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 57388167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).