N-[5-[3-[4-[3-[5-[5-(propanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]propanamide

C52H46N16O4 — CID 146604055

IUPACN-[5-[3-[4-[3-[5-[5-(propanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]propanamide
SMILESCCC(=O)Nc1cncc(-c2cnc3c(c2)c(-c2nc4c(C(=O)N5CCCC5)cccc4[nH]2)nn3C2CCN(C(=O)c3cccc4[nH]c(-c5[nH]nc6ncc(-c7ccc(NC(=O)CC)nc7)cc56)nc34)C2)c1
InChIInChI=1S/C52H46N16O4/c1-3-41(69)57-32-19-29(22-53-26-32)31-21-37-46(49-59-39-12-7-9-34(43(39)62-49)51(71)66-16-5-6-17-66)65-68(50(37)56-25-31)33-15-18-67(27-33)52(72)35-10-8-11-38-44(35)61-48(58-38)45-36-20-30(24-55-47(36)64-63-45)28-13-14-40(54-23-28)60-42(70)4-2/h7-14,19-26,33H,3-6,15-18,27H2,1-2H3,(H,57,69)(H,58,61)(H,59,62)(H,54,60,70)(H,55,63,64)
InChIKeyKSVNSCPUYWUHIH-UHFFFAOYSA-N
MW959.05 g/mol
LogP7.93
Rot. Bonds11

About N-[5-[3-[4-[3-[5-[5-(propanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]propanamide

N-[5-[3-[4-[3-[5-[5-(propanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]propanamide (PubChem CID 146604055) has the molecular formula C52H46N16O4 and a molecular weight of 959.05 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[5-[5-(propanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-[5-[5-(propanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]propanamide
PubChem CID146604055
Molecular FormulaC52H46N16O4
Molecular Weight959.05 g/mol
Exact Mass958.39
IUPAC NameN-[5-[3-[4-[3-[5-[5-(propanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]propanamide
SMILESCCC(=O)Nc1cncc(-c2cnc3c(c2)c(-c2nc4c(C(=O)N5CCCC5)cccc4[nH]2)nn3C2CCN(C(=O)c3cccc4[nH]c(-c5[nH]nc6ncc(-c7ccc(NC(=O)CC)nc7)cc56)nc34)C2)c1
InChIInChI=1S/C52H46N16O4/c1-3-41(69)57-32-19-29(22-53-26-32)31-21-37-46(49-59-39-12-7-9-34(43(39)62-49)51(71)66-16-5-6-17-66)65-68(50(37)56-25-31)33-15-18-67(27-33)52(72)35-10-8-11-38-44(35)61-48(58-38)45-36-20-30(24-55-47(36)64-63-45)28-13-14-40(54-23-28)60-42(70)4-2/h7-14,19-26,33H,3-6,15-18,27H2,1-2H3,(H,57,69)(H,58,61)(H,59,62)(H,54,60,70)(H,55,63,64)
InChIKeyKSVNSCPUYWUHIH-UHFFFAOYSA-N
XLogP7.93
TPSA254.24 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.05
LogP ≤ 57.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze N-[5-[3-[4-[3-[5-[5-(propanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-[5-[5-(propanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]propanamide?
The IUPAC name of N-[5-[3-[4-[3-[5-[5-(propanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]propanamide (CID 146604055) is N-[5-[3-[4-[3-[5-[5-(propanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]propanamide.
What is the SMILES notation for N-[5-[3-[4-[3-[5-[5-(propanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]propanamide?
The canonical SMILES for N-[5-[3-[4-[3-[5-[5-(propanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]propanamide is CCC(=O)Nc1cncc(-c2cnc3c(c2)c(-c2nc4c(C(=O)N5CCCC5)cccc4[nH]2)nn3C2CCN(C(=O)c3cccc4[nH]c(-c5[nH]nc6ncc(-c7ccc(NC(=O)CC)nc7)cc56)nc34)C2)c1.
What is the InChIKey of N-[5-[3-[4-[3-[5-[5-(propanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]propanamide?
The InChIKey is KSVNSCPUYWUHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46N16O4/c1-3-41(69)57-32-19-29(22-53-26-32)31-21-37-46(49-59-39-12-7-9-34(43(39)62-49)51(71)66-16-5-6-17-66)65-68(50(37)56-25-31)33-15-18-67(27-33)52(72)35-10-8-11-38-44(35)61-48(58-38)45-36-20-30(24-55-47(36)64-63-45)28-13-14-40(54-23-28)60-42(70)4-2/h7-14,19-26,33H,3-6,15-18,27H2,1-2H3,(H,57,69)(H,58,61)(H,59,62)(H,54,60,70)(H,55,63,64).
What are the key properties of N-[5-[3-[4-[3-[5-[5-(propanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]propanamide?
N-[5-[3-[4-[3-[5-[5-(propanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]propanamide has a molecular weight of 959.05 g/mol, XLogP of 7.93, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-[5-[5-(propanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 146604055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).