6-[4-[[3-[5-[[1-[2-(propan-2-ylcarbamoyl)-1H-indol-6-yl]pyrazol-4-yl]amino]indazol-1-yl]-1H-indazol-5-yl]amino]pyrimidin-2-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indole-2-carboxamide

C49H38N16O2 — CID 137387347

IUPAC6-[4-[[3-[5-[[1-[2-(propan-2-ylcarbamoyl)-1H-indol-6-yl]pyrazol-4-yl]amino]indazol-1-yl]-1H-indazol-5-yl]amino]pyrimidin-2-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indole-2-carboxamide
SMILESCC(C)NC(=O)c1cc2ccc(-n3cc(Nc4ccc5c(cnn5-c5n[nH]c6ccc(Nc7ccnc(-c8ccc9cc(C(=O)Nc%10ccnc%11[nH]ccc%10%11)[nH]c9c8)n7)cc56)c4)cn3)cc2[nH]1
InChIInChI=1S/C49H38N16O2/c1-26(2)55-48(66)41-19-28-5-8-34(22-40(28)59-41)64-25-33(24-53-64)56-31-7-10-43-30(17-31)23-54-65(43)47-36-21-32(6-9-38(36)62-63-47)57-44-13-16-50-45(61-44)29-4-3-27-18-42(58-39(27)20-29)49(67)60-37-12-15-52-46-35(37)11-14-51-46/h3-26,56,58-59H,1-2H3,(H,55,66)(H,62,63)(H,50,57,61)(H2,51,52,60,67)
InChIKeyVXJGHJGKSZLRKR-UHFFFAOYSA-N
MW882.95 g/mol
LogP9.26
Rot. Bonds11

About 6-[4-[[3-[5-[[1-[2-(propan-2-ylcarbamoyl)-1H-indol-6-yl]pyrazol-4-yl]amino]indazol-1-yl]-1H-indazol-5-yl]amino]pyrimidin-2-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indole-2-carboxamide

6-[4-[[3-[5-[[1-[2-(propan-2-ylcarbamoyl)-1H-indol-6-yl]pyrazol-4-yl]amino]indazol-1-yl]-1H-indazol-5-yl]amino]pyrimidin-2-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indole-2-carboxamide (PubChem CID 137387347) has the molecular formula C49H38N16O2 and a molecular weight of 882.95 g/mol. Its IUPAC name is 6-[4-[[3-[5-[[1-[2-(propan-2-ylcarbamoyl)-1H-indol-6-yl]pyrazol-4-yl]amino]indazol-1-yl]-1H-indazol-5-yl]amino]pyrimidin-2-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[4-[[3-[5-[[1-[2-(propan-2-ylcarbamoyl)-1H-indol-6-yl]pyrazol-4-yl]amino]indazol-1-yl]-1H-indazol-5-yl]amino]pyrimidin-2-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indole-2-carboxamide
PubChem CID137387347
Molecular FormulaC49H38N16O2
Molecular Weight882.95 g/mol
Exact Mass882.34
IUPAC Name6-[4-[[3-[5-[[1-[2-(propan-2-ylcarbamoyl)-1H-indol-6-yl]pyrazol-4-yl]amino]indazol-1-yl]-1H-indazol-5-yl]amino]pyrimidin-2-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indole-2-carboxamide
SMILESCC(C)NC(=O)c1cc2ccc(-n3cc(Nc4ccc5c(cnn5-c5n[nH]c6ccc(Nc7ccnc(-c8ccc9cc(C(=O)Nc%10ccnc%11[nH]ccc%10%11)[nH]c9c8)n7)cc56)c4)cn3)cc2[nH]1
InChIInChI=1S/C49H38N16O2/c1-26(2)55-48(66)41-19-28-5-8-34(22-40(28)59-41)64-25-33(24-53-64)56-31-7-10-43-30(17-31)23-54-65(43)47-36-21-32(6-9-38(36)62-63-47)57-44-13-16-50-45(61-44)29-4-3-27-18-42(58-39(27)20-29)49(67)60-37-12-15-52-46-35(37)11-14-51-46/h3-26,56,58-59H,1-2H3,(H,55,66)(H,62,63)(H,50,57,61)(H2,51,52,60,67)
InChIKeyVXJGHJGKSZLRKR-UHFFFAOYSA-N
XLogP9.26
TPSA232.62 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500882.95
LogP ≤ 59.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 6-[4-[[3-[5-[[1-[2-(propan-2-ylcarbamoyl)-1H-indol-6-yl]pyrazol-4-yl]amino]indazol-1-yl]-1H-indazol-5-yl]amino]pyrimidin-2-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-[5-[[1-[2-(propan-2-ylcarbamoyl)-1H-indol-6-yl]pyrazol-4-yl]amino]indazol-1-yl]-1H-indazol-5-yl]amino]pyrimidin-2-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indole-2-carboxamide?
The IUPAC name of 6-[4-[[3-[5-[[1-[2-(propan-2-ylcarbamoyl)-1H-indol-6-yl]pyrazol-4-yl]amino]indazol-1-yl]-1H-indazol-5-yl]amino]pyrimidin-2-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indole-2-carboxamide (CID 137387347) is 6-[4-[[3-[5-[[1-[2-(propan-2-ylcarbamoyl)-1H-indol-6-yl]pyrazol-4-yl]amino]indazol-1-yl]-1H-indazol-5-yl]amino]pyrimidin-2-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[4-[[3-[5-[[1-[2-(propan-2-ylcarbamoyl)-1H-indol-6-yl]pyrazol-4-yl]amino]indazol-1-yl]-1H-indazol-5-yl]amino]pyrimidin-2-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-[4-[[3-[5-[[1-[2-(propan-2-ylcarbamoyl)-1H-indol-6-yl]pyrazol-4-yl]amino]indazol-1-yl]-1H-indazol-5-yl]amino]pyrimidin-2-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indole-2-carboxamide is CC(C)NC(=O)c1cc2ccc(-n3cc(Nc4ccc5c(cnn5-c5n[nH]c6ccc(Nc7ccnc(-c8ccc9cc(C(=O)Nc%10ccnc%11[nH]ccc%10%11)[nH]c9c8)n7)cc56)c4)cn3)cc2[nH]1.
What is the InChIKey of 6-[4-[[3-[5-[[1-[2-(propan-2-ylcarbamoyl)-1H-indol-6-yl]pyrazol-4-yl]amino]indazol-1-yl]-1H-indazol-5-yl]amino]pyrimidin-2-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indole-2-carboxamide?
The InChIKey is VXJGHJGKSZLRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38N16O2/c1-26(2)55-48(66)41-19-28-5-8-34(22-40(28)59-41)64-25-33(24-53-64)56-31-7-10-43-30(17-31)23-54-65(43)47-36-21-32(6-9-38(36)62-63-47)57-44-13-16-50-45(61-44)29-4-3-27-18-42(58-39(27)20-29)49(67)60-37-12-15-52-46-35(37)11-14-51-46/h3-26,56,58-59H,1-2H3,(H,55,66)(H,62,63)(H,50,57,61)(H2,51,52,60,67).
What are the key properties of 6-[4-[[3-[5-[[1-[2-(propan-2-ylcarbamoyl)-1H-indol-6-yl]pyrazol-4-yl]amino]indazol-1-yl]-1H-indazol-5-yl]amino]pyrimidin-2-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indole-2-carboxamide?
6-[4-[[3-[5-[[1-[2-(propan-2-ylcarbamoyl)-1H-indol-6-yl]pyrazol-4-yl]amino]indazol-1-yl]-1H-indazol-5-yl]amino]pyrimidin-2-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indole-2-carboxamide has a molecular weight of 882.95 g/mol, XLogP of 9.26, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[3-[5-[[1-[2-(propan-2-ylcarbamoyl)-1H-indol-6-yl]pyrazol-4-yl]amino]indazol-1-yl]-1H-indazol-5-yl]amino]pyrimidin-2-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 137387347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).