N-[8-[2-(2,3-dihydro-1,4-benzoxazin-4-ylcarbamoyl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)benzimidazol-5-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methyl-4-propan-2-yl-1-(2,3,5-trifluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxamide

C50H41F6N9O4 — CID 163367200

IUPACN-[8-[2-(2,3-dihydro-1,4-benzoxazin-4-ylcarbamoyl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)benzimidazol-5-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methyl-4-propan-2-yl-1-(2,3,5-trifluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(-c2cc(F)cc(F)c2F)c2ncc(C(=O)NN3CCOc4c(-c5cc(-c6cc(F)cc(F)c6F)c6nc(C(=O)NN7CCOc8ccccc87)n(C(C)C)c6c5)cccc43)c(C(C)C)c12
InChIInChI=1S/C50H41F6N9O4/c1-24(2)41-33(23-57-47-42(41)26(5)59-65(47)38-22-29(52)21-35(54)44(38)56)49(66)60-63-14-16-69-46-30(9-8-11-37(46)63)27-17-32(31-19-28(51)20-34(53)43(31)55)45-39(18-27)64(25(3)4)48(58-45)50(67)61-62-13-15-68-40-12-7-6-10-36(40)62/h6-12,17-25H,13-16H2,1-5H3,(H,60,66)(H,61,67)
InChIKeyHINVKNFTCYHZEU-UHFFFAOYSA-N
MW945.92 g/mol
LogP10.04
Rot. Bonds9

About N-[8-[2-(2,3-dihydro-1,4-benzoxazin-4-ylcarbamoyl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)benzimidazol-5-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methyl-4-propan-2-yl-1-(2,3,5-trifluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxamide

N-[8-[2-(2,3-dihydro-1,4-benzoxazin-4-ylcarbamoyl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)benzimidazol-5-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methyl-4-propan-2-yl-1-(2,3,5-trifluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 163367200) has the molecular formula C50H41F6N9O4 and a molecular weight of 945.92 g/mol. Its IUPAC name is N-[8-[2-(2,3-dihydro-1,4-benzoxazin-4-ylcarbamoyl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)benzimidazol-5-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methyl-4-propan-2-yl-1-(2,3,5-trifluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[8-[2-(2,3-dihydro-1,4-benzoxazin-4-ylcarbamoyl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)benzimidazol-5-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methyl-4-propan-2-yl-1-(2,3,5-trifluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID163367200
Molecular FormulaC50H41F6N9O4
Molecular Weight945.92 g/mol
Exact Mass945.32
IUPAC NameN-[8-[2-(2,3-dihydro-1,4-benzoxazin-4-ylcarbamoyl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)benzimidazol-5-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methyl-4-propan-2-yl-1-(2,3,5-trifluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(-c2cc(F)cc(F)c2F)c2ncc(C(=O)NN3CCOc4c(-c5cc(-c6cc(F)cc(F)c6F)c6nc(C(=O)NN7CCOc8ccccc87)n(C(C)C)c6c5)cccc43)c(C(C)C)c12
InChIInChI=1S/C50H41F6N9O4/c1-24(2)41-33(23-57-47-42(41)26(5)59-65(47)38-22-29(52)21-35(54)44(38)56)49(66)60-63-14-16-69-46-30(9-8-11-37(46)63)27-17-32(31-19-28(51)20-34(53)43(31)55)45-39(18-27)64(25(3)4)48(58-45)50(67)61-62-13-15-68-40-12-7-6-10-36(40)62/h6-12,17-25H,13-16H2,1-5H3,(H,60,66)(H,61,67)
InChIKeyHINVKNFTCYHZEU-UHFFFAOYSA-N
XLogP10.04
TPSA131.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.92
LogP ≤ 510.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[8-[2-(2,3-dihydro-1,4-benzoxazin-4-ylcarbamoyl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)benzimidazol-5-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methyl-4-propan-2-yl-1-(2,3,5-trifluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[8-[2-(2,3-dihydro-1,4-benzoxazin-4-ylcarbamoyl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)benzimidazol-5-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methyl-4-propan-2-yl-1-(2,3,5-trifluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 163367200) is N-[8-[2-(2,3-dihydro-1,4-benzoxazin-4-ylcarbamoyl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)benzimidazol-5-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methyl-4-propan-2-yl-1-(2,3,5-trifluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[8-[2-(2,3-dihydro-1,4-benzoxazin-4-ylcarbamoyl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)benzimidazol-5-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methyl-4-propan-2-yl-1-(2,3,5-trifluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[8-[2-(2,3-dihydro-1,4-benzoxazin-4-ylcarbamoyl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)benzimidazol-5-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methyl-4-propan-2-yl-1-(2,3,5-trifluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(-c2cc(F)cc(F)c2F)c2ncc(C(=O)NN3CCOc4c(-c5cc(-c6cc(F)cc(F)c6F)c6nc(C(=O)NN7CCOc8ccccc87)n(C(C)C)c6c5)cccc43)c(C(C)C)c12.
What is the InChIKey of N-[8-[2-(2,3-dihydro-1,4-benzoxazin-4-ylcarbamoyl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)benzimidazol-5-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methyl-4-propan-2-yl-1-(2,3,5-trifluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is HINVKNFTCYHZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41F6N9O4/c1-24(2)41-33(23-57-47-42(41)26(5)59-65(47)38-22-29(52)21-35(54)44(38)56)49(66)60-63-14-16-69-46-30(9-8-11-37(46)63)27-17-32(31-19-28(51)20-34(53)43(31)55)45-39(18-27)64(25(3)4)48(58-45)50(67)61-62-13-15-68-40-12-7-6-10-36(40)62/h6-12,17-25H,13-16H2,1-5H3,(H,60,66)(H,61,67).
What are the key properties of N-[8-[2-(2,3-dihydro-1,4-benzoxazin-4-ylcarbamoyl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)benzimidazol-5-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methyl-4-propan-2-yl-1-(2,3,5-trifluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
N-[8-[2-(2,3-dihydro-1,4-benzoxazin-4-ylcarbamoyl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)benzimidazol-5-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methyl-4-propan-2-yl-1-(2,3,5-trifluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 945.92 g/mol, XLogP of 10.04, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[2-(2,3-dihydro-1,4-benzoxazin-4-ylcarbamoyl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)benzimidazol-5-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methyl-4-propan-2-yl-1-(2,3,5-trifluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 163367200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).