N-[2-[(1R,4R)-3-[2-[4-(hydroxymethyl)cyclohexyl]-5-methoxy-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzoxazol-4-yl]-4-[[(1R,4R)-5-[3-methyl-2-oxo-1-(2-oxopiperidin-3-yl)benzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C62H64F6N12O8 — CID 155448734

IUPACN-[2-[(1R,4R)-3-[2-[4-(hydroxymethyl)cyclohexyl]-5-methoxy-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzoxazol-4-yl]-4-[[(1R,4R)-5-[3-methyl-2-oxo-1-(2-oxopiperidin-3-yl)benzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn([C@@H]3CC[C@@H](CN4C[C@H]5C[C@@H]4CN5c4cccc5c4n(C)c(=O)n5C4CCCNC4=O)C(c4c(OC)c(NC(=O)c5cccc(C(F)(F)F)n5)cc5oc(C6CCC(CO)CC6)nc45)C3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C62H64F6N12O8/c1-76-54-45(10-6-11-46(54)80(60(76)85)47-12-7-21-69-58(47)84)78-30-37-23-38(78)29-77(37)27-34-19-20-36(79-28-35-22-43(48(86-2)25-42(35)75-79)72-56(82)40-8-4-13-50(70-40)61(63,64)65)24-39(34)52-53-49(88-59(74-53)33-17-15-32(31-81)16-18-33)26-44(55(52)87-3)73-57(83)41-9-5-14-51(71-41)62(66,67)68/h4-6,8-11,13-14,22,25-26,28,32-34,36-39,47,81H,7,12,15-21,23-24,27,29-31H2,1-3H3,(H,69,84)(H,72,82)(H,73,83)/t32?,33?,34-,36+,37+,38+,39?,47?/m0/s1
InChIKeyUWMXOYQJSBOJRI-YRBRVYPOSA-N
MW1219.26 g/mol
LogP9.99
Rot. Bonds14

About N-[2-[(1R,4R)-3-[2-[4-(hydroxymethyl)cyclohexyl]-5-methoxy-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzoxazol-4-yl]-4-[[(1R,4R)-5-[3-methyl-2-oxo-1-(2-oxopiperidin-3-yl)benzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[(1R,4R)-3-[2-[4-(hydroxymethyl)cyclohexyl]-5-methoxy-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzoxazol-4-yl]-4-[[(1R,4R)-5-[3-methyl-2-oxo-1-(2-oxopiperidin-3-yl)benzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 155448734) has the molecular formula C62H64F6N12O8 and a molecular weight of 1219.26 g/mol. Its IUPAC name is N-[2-[(1R,4R)-3-[2-[4-(hydroxymethyl)cyclohexyl]-5-methoxy-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzoxazol-4-yl]-4-[[(1R,4R)-5-[3-methyl-2-oxo-1-(2-oxopiperidin-3-yl)benzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(1R,4R)-3-[2-[4-(hydroxymethyl)cyclohexyl]-5-methoxy-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzoxazol-4-yl]-4-[[(1R,4R)-5-[3-methyl-2-oxo-1-(2-oxopiperidin-3-yl)benzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID155448734
Molecular FormulaC62H64F6N12O8
Molecular Weight1219.26 g/mol
Exact Mass1218.49
IUPAC NameN-[2-[(1R,4R)-3-[2-[4-(hydroxymethyl)cyclohexyl]-5-methoxy-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzoxazol-4-yl]-4-[[(1R,4R)-5-[3-methyl-2-oxo-1-(2-oxopiperidin-3-yl)benzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn([C@@H]3CC[C@@H](CN4C[C@H]5C[C@@H]4CN5c4cccc5c4n(C)c(=O)n5C4CCCNC4=O)C(c4c(OC)c(NC(=O)c5cccc(C(F)(F)F)n5)cc5oc(C6CCC(CO)CC6)nc45)C3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C62H64F6N12O8/c1-76-54-45(10-6-11-46(54)80(60(76)85)47-12-7-21-69-58(47)84)78-30-37-23-38(78)29-77(37)27-34-19-20-36(79-28-35-22-43(48(86-2)25-42(35)75-79)72-56(82)40-8-4-13-50(70-40)61(63,64)65)24-39(34)52-53-49(88-59(74-53)33-17-15-32(31-81)16-18-33)26-44(55(52)87-3)73-57(83)41-9-5-14-51(71-41)62(66,67)68/h4-6,8-11,13-14,22,25-26,28,32-34,36-39,47,81H,7,12,15-21,23-24,27,29-31H2,1-3H3,(H,69,84)(H,72,82)(H,73,83)/t32?,33?,34-,36+,37+,38+,39?,47?/m0/s1
InChIKeyUWMXOYQJSBOJRI-YRBRVYPOSA-N
XLogP9.99
TPSA229.03 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001219.26
LogP ≤ 59.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze N-[2-[(1R,4R)-3-[2-[4-(hydroxymethyl)cyclohexyl]-5-methoxy-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzoxazol-4-yl]-4-[[(1R,4R)-5-[3-methyl-2-oxo-1-(2-oxopiperidin-3-yl)benzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,4R)-3-[2-[4-(hydroxymethyl)cyclohexyl]-5-methoxy-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzoxazol-4-yl]-4-[[(1R,4R)-5-[3-methyl-2-oxo-1-(2-oxopiperidin-3-yl)benzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[(1R,4R)-3-[2-[4-(hydroxymethyl)cyclohexyl]-5-methoxy-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzoxazol-4-yl]-4-[[(1R,4R)-5-[3-methyl-2-oxo-1-(2-oxopiperidin-3-yl)benzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 155448734) is N-[2-[(1R,4R)-3-[2-[4-(hydroxymethyl)cyclohexyl]-5-methoxy-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzoxazol-4-yl]-4-[[(1R,4R)-5-[3-methyl-2-oxo-1-(2-oxopiperidin-3-yl)benzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[(1R,4R)-3-[2-[4-(hydroxymethyl)cyclohexyl]-5-methoxy-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzoxazol-4-yl]-4-[[(1R,4R)-5-[3-methyl-2-oxo-1-(2-oxopiperidin-3-yl)benzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[(1R,4R)-3-[2-[4-(hydroxymethyl)cyclohexyl]-5-methoxy-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzoxazol-4-yl]-4-[[(1R,4R)-5-[3-methyl-2-oxo-1-(2-oxopiperidin-3-yl)benzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is COc1cc2nn([C@@H]3CC[C@@H](CN4C[C@H]5C[C@@H]4CN5c4cccc5c4n(C)c(=O)n5C4CCCNC4=O)C(c4c(OC)c(NC(=O)c5cccc(C(F)(F)F)n5)cc5oc(C6CCC(CO)CC6)nc45)C3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[(1R,4R)-3-[2-[4-(hydroxymethyl)cyclohexyl]-5-methoxy-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzoxazol-4-yl]-4-[[(1R,4R)-5-[3-methyl-2-oxo-1-(2-oxopiperidin-3-yl)benzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is UWMXOYQJSBOJRI-YRBRVYPOSA-N. The full InChI is InChI=1S/C62H64F6N12O8/c1-76-54-45(10-6-11-46(54)80(60(76)85)47-12-7-21-69-58(47)84)78-30-37-23-38(78)29-77(37)27-34-19-20-36(79-28-35-22-43(48(86-2)25-42(35)75-79)72-56(82)40-8-4-13-50(70-40)61(63,64)65)24-39(34)52-53-49(88-59(74-53)33-17-15-32(31-81)16-18-33)26-44(55(52)87-3)73-57(83)41-9-5-14-51(71-41)62(66,67)68/h4-6,8-11,13-14,22,25-26,28,32-34,36-39,47,81H,7,12,15-21,23-24,27,29-31H2,1-3H3,(H,69,84)(H,72,82)(H,73,83)/t32?,33?,34-,36+,37+,38+,39?,47?/m0/s1.
What are the key properties of N-[2-[(1R,4R)-3-[2-[4-(hydroxymethyl)cyclohexyl]-5-methoxy-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzoxazol-4-yl]-4-[[(1R,4R)-5-[3-methyl-2-oxo-1-(2-oxopiperidin-3-yl)benzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[(1R,4R)-3-[2-[4-(hydroxymethyl)cyclohexyl]-5-methoxy-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzoxazol-4-yl]-4-[[(1R,4R)-5-[3-methyl-2-oxo-1-(2-oxopiperidin-3-yl)benzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 1219.26 g/mol, XLogP of 9.99, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,4R)-3-[2-[4-(hydroxymethyl)cyclohexyl]-5-methoxy-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzoxazol-4-yl]-4-[[(1R,4R)-5-[3-methyl-2-oxo-1-(2-oxopiperidin-3-yl)benzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 155448734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).