tert-butyl 4-[2-cyano-5-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate

C33H34N8O3 — CID 67293103

IUPACtert-butyl 4-[2-cyano-5-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6c5ccn6C(=O)OC(C)(C)C)c4)nc3n2)CC1
InChIInChI=1S/C33H34N8O3/c1-33(2,3)44-32(43)41-15-12-23-25(18-35-19-27(23)41)24-16-20(6-7-21(24)17-34)29(42)31-36-26-8-9-28(37-30(26)38-31)40-13-10-22(11-14-40)39(4)5/h6-9,12,15-16,18-19,22H,10-11,13-14H2,1-5H3,(H,36,37,38)
InChIKeyDCYGXGWVDQCIIH-UHFFFAOYSA-N
MW590.69 g/mol
LogP5.39
Rot. Bonds5

About tert-butyl 4-[2-cyano-5-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 4-[2-cyano-5-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 67293103) has the molecular formula C33H34N8O3 and a molecular weight of 590.69 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-5-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-cyano-5-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID67293103
Molecular FormulaC33H34N8O3
Molecular Weight590.69 g/mol
Exact Mass590.28
IUPAC Nametert-butyl 4-[2-cyano-5-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6c5ccn6C(=O)OC(C)(C)C)c4)nc3n2)CC1
InChIInChI=1S/C33H34N8O3/c1-33(2,3)44-32(43)41-15-12-23-25(18-35-19-27(23)41)24-16-20(6-7-21(24)17-34)29(42)31-36-26-8-9-28(37-30(26)38-31)40-13-10-22(11-14-40)39(4)5/h6-9,12,15-16,18-19,22H,10-11,13-14H2,1-5H3,(H,36,37,38)
InChIKeyDCYGXGWVDQCIIH-UHFFFAOYSA-N
XLogP5.39
TPSA133.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.69
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[2-cyano-5-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-5-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-cyano-5-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate (CID 67293103) is tert-butyl 4-[2-cyano-5-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-cyano-5-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-cyano-5-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate is CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6c5ccn6C(=O)OC(C)(C)C)c4)nc3n2)CC1.
What is the InChIKey of tert-butyl 4-[2-cyano-5-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is DCYGXGWVDQCIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O3/c1-33(2,3)44-32(43)41-15-12-23-25(18-35-19-27(23)41)24-16-20(6-7-21(24)17-34)29(42)31-36-26-8-9-28(37-30(26)38-31)40-13-10-22(11-14-40)39(4)5/h6-9,12,15-16,18-19,22H,10-11,13-14H2,1-5H3,(H,36,37,38).
What are the key properties of tert-butyl 4-[2-cyano-5-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 4-[2-cyano-5-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 590.69 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyano-5-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 67293103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).