4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-N-[2-(1H-imidazol-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C42H41N9O4 — CID 155210735

IUPAC4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-N-[2-(1H-imidazol-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3ccnc4[nH]c(C(=O)NCCc5ncc[nH]5)cc34)cc2-c2ccc(C(=O)N(C)C)cn2)cc1
InChIInChI=1S/C42H41N9O4/c1-50(2)42(53)29-9-14-36(47-23-29)35-21-30(33-15-17-45-39-34(33)22-37(49-39)41(52)46-18-16-38-43-19-20-44-38)24-48-40(35)51(25-27-5-10-31(54-3)11-6-27)26-28-7-12-32(55-4)13-8-28/h5-15,17,19-24H,16,18,25-26H2,1-4H3,(H,43,44)(H,45,49)(H,46,52)
InChIKeyFTRPUTDZMVCOJT-UHFFFAOYSA-N
MW735.85 g/mol
LogP6.31
Rot. Bonds14

About 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-N-[2-(1H-imidazol-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-N-[2-(1H-imidazol-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 155210735) has the molecular formula C42H41N9O4 and a molecular weight of 735.85 g/mol. Its IUPAC name is 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-N-[2-(1H-imidazol-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-N-[2-(1H-imidazol-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID155210735
Molecular FormulaC42H41N9O4
Molecular Weight735.85 g/mol
Exact Mass735.33
IUPAC Name4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-N-[2-(1H-imidazol-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3ccnc4[nH]c(C(=O)NCCc5ncc[nH]5)cc34)cc2-c2ccc(C(=O)N(C)C)cn2)cc1
InChIInChI=1S/C42H41N9O4/c1-50(2)42(53)29-9-14-36(47-23-29)35-21-30(33-15-17-45-39-34(33)22-37(49-39)41(52)46-18-16-38-43-19-20-44-38)24-48-40(35)51(25-27-5-10-31(54-3)11-6-27)26-28-7-12-32(55-4)13-8-28/h5-15,17,19-24H,16,18,25-26H2,1-4H3,(H,43,44)(H,45,49)(H,46,52)
InChIKeyFTRPUTDZMVCOJT-UHFFFAOYSA-N
XLogP6.31
TPSA154.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.85
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-N-[2-(1H-imidazol-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-N-[2-(1H-imidazol-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-N-[2-(1H-imidazol-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 155210735) is 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-N-[2-(1H-imidazol-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-N-[2-(1H-imidazol-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-N-[2-(1H-imidazol-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3ccnc4[nH]c(C(=O)NCCc5ncc[nH]5)cc34)cc2-c2ccc(C(=O)N(C)C)cn2)cc1.
What is the InChIKey of 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-N-[2-(1H-imidazol-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is FTRPUTDZMVCOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N9O4/c1-50(2)42(53)29-9-14-36(47-23-29)35-21-30(33-15-17-45-39-34(33)22-37(49-39)41(52)46-18-16-38-43-19-20-44-38)24-48-40(35)51(25-27-5-10-31(54-3)11-6-27)26-28-7-12-32(55-4)13-8-28/h5-15,17,19-24H,16,18,25-26H2,1-4H3,(H,43,44)(H,45,49)(H,46,52).
What are the key properties of 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-N-[2-(1H-imidazol-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-N-[2-(1H-imidazol-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 735.85 g/mol, XLogP of 6.31, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-N-[2-(1H-imidazol-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 155210735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).