N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide

C30H33N5O4 — CID 25059762

IUPACN-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
SMILESCOCC1CCCN1C(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)cc1C(=O)N(C)C
InChIInChI=1S/C30H33N5O4/c1-34(2)29(36)24-14-19(11-12-26(24)33-30(37)35-13-7-8-21(35)18-38-3)20-15-23-25(17-32-28(23)31-16-20)22-9-5-6-10-27(22)39-4/h5-6,9-12,14-17,21H,7-8,13,18H2,1-4H3,(H,31,32)(H,33,37)
InChIKeyCAVOACSQTOTHPH-UHFFFAOYSA-N
MW527.63 g/mol
LogP5.25
Rot. Bonds7

About N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide

N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide (PubChem CID 25059762) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
PubChem CID25059762
Molecular FormulaC30H33N5O4
Molecular Weight527.63 g/mol
Exact Mass527.25
IUPAC NameN-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
SMILESCOCC1CCCN1C(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)cc1C(=O)N(C)C
InChIInChI=1S/C30H33N5O4/c1-34(2)29(36)24-14-19(11-12-26(24)33-30(37)35-13-7-8-21(35)18-38-3)20-15-23-25(17-32-28(23)31-16-20)22-9-5-6-10-27(22)39-4/h5-6,9-12,14-17,21H,7-8,13,18H2,1-4H3,(H,31,32)(H,33,37)
InChIKeyCAVOACSQTOTHPH-UHFFFAOYSA-N
XLogP5.25
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide (CID 25059762) is N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide is COCC1CCCN1C(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)cc1C(=O)N(C)C.
What is the InChIKey of N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is CAVOACSQTOTHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-34(2)29(36)24-14-19(11-12-26(24)33-30(37)35-13-7-8-21(35)18-38-3)20-15-23-25(17-32-28(23)31-16-20)22-9-5-6-10-27(22)39-4/h5-6,9-12,14-17,21H,7-8,13,18H2,1-4H3,(H,31,32)(H,33,37).
What are the key properties of N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide?
N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 527.63 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 25059762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).