3-methyl-N-[5-[3-[7-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide

C53H50N18O4 — CID 137130522

IUPAC3-methyl-N-[5-[3-[7-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(C(=O)N6CCC(n7nc(-c8nc9c(C(=O)N%10CCCC%10)cncc9[nH]8)c8cc(-c9cncc(NC(=O)C(C)C)c9)cnc87)C6)cncc5[nH]4)c3c2)c1
InChIInChI=1S/C53H50N18O4/c1-27(2)11-42(72)60-33-12-29(16-54-20-33)31-14-36-45(66-67-47(36)58-18-31)48-62-40-24-57-23-39(44(40)64-48)53(75)70-10-7-35(26-70)71-50-37(15-32(19-59-50)30-13-34(21-55-17-30)61-51(73)28(3)4)46(68-71)49-63-41-25-56-22-38(43(41)65-49)52(74)69-8-5-6-9-69/h12-25,27-28,35H,5-11,26H2,1-4H3,(H,60,72)(H,61,73)(H,62,64)(H,63,65)(H,58,66,67)
InChIKeyRUJKZJFPIQFRTN-UHFFFAOYSA-N
MW1003.10 g/mol
LogP7.61
Rot. Bonds12

About 3-methyl-N-[5-[3-[7-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide

3-methyl-N-[5-[3-[7-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 137130522) has the molecular formula C53H50N18O4 and a molecular weight of 1003.10 g/mol. Its IUPAC name is 3-methyl-N-[5-[3-[7-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[5-[3-[7-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
PubChem CID137130522
Molecular FormulaC53H50N18O4
Molecular Weight1003.10 g/mol
Exact Mass1002.43
IUPAC Name3-methyl-N-[5-[3-[7-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(C(=O)N6CCC(n7nc(-c8nc9c(C(=O)N%10CCCC%10)cncc9[nH]8)c8cc(-c9cncc(NC(=O)C(C)C)c9)cnc87)C6)cncc5[nH]4)c3c2)c1
InChIInChI=1S/C53H50N18O4/c1-27(2)11-42(72)60-33-12-29(16-54-20-33)31-14-36-45(66-67-47(36)58-18-31)48-62-40-24-57-23-39(44(40)64-48)53(75)70-10-7-35(26-70)71-50-37(15-32(19-59-50)30-13-34(21-55-17-30)61-51(73)28(3)4)46(68-71)49-63-41-25-56-22-38(43(41)65-49)52(74)69-8-5-6-9-69/h12-25,27-28,35H,5-11,26H2,1-4H3,(H,60,72)(H,61,73)(H,62,64)(H,63,65)(H,58,66,67)
InChIKeyRUJKZJFPIQFRTN-UHFFFAOYSA-N
XLogP7.61
TPSA280.02 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.10
LogP ≤ 57.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 3-methyl-N-[5-[3-[7-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[3-[7-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?
The IUPAC name of 3-methyl-N-[5-[3-[7-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (CID 137130522) is 3-methyl-N-[5-[3-[7-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide.
What is the SMILES notation for 3-methyl-N-[5-[3-[7-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?
The canonical SMILES for 3-methyl-N-[5-[3-[7-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is CC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(C(=O)N6CCC(n7nc(-c8nc9c(C(=O)N%10CCCC%10)cncc9[nH]8)c8cc(-c9cncc(NC(=O)C(C)C)c9)cnc87)C6)cncc5[nH]4)c3c2)c1.
What is the InChIKey of 3-methyl-N-[5-[3-[7-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?
The InChIKey is RUJKZJFPIQFRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H50N18O4/c1-27(2)11-42(72)60-33-12-29(16-54-20-33)31-14-36-45(66-67-47(36)58-18-31)48-62-40-24-57-23-39(44(40)64-48)53(75)70-10-7-35(26-70)71-50-37(15-32(19-59-50)30-13-34(21-55-17-30)61-51(73)28(3)4)46(68-71)49-63-41-25-56-22-38(43(41)65-49)52(74)69-8-5-6-9-69/h12-25,27-28,35H,5-11,26H2,1-4H3,(H,60,72)(H,61,73)(H,62,64)(H,63,65)(H,58,66,67).
What are the key properties of 3-methyl-N-[5-[3-[7-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?
3-methyl-N-[5-[3-[7-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 1003.10 g/mol, XLogP of 7.61, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-[3-[7-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137130522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).