N-[(2,4-dimethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide

C28H28N6O — CID 121393177

IUPACN-[(2,4-dimethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide
SMILESCc1cnn(Cc2ccc(Cc3cncc(C(=O)NCc4c(C)[nH]c5nccc(C)c45)c3)cc2)c1
InChIInChI=1S/C28H28N6O/c1-18-12-32-34(16-18)17-22-6-4-21(5-7-22)10-23-11-24(14-29-13-23)28(35)31-15-25-20(3)33-27-26(25)19(2)8-9-30-27/h4-9,11-14,16H,10,15,17H2,1-3H3,(H,30,33)(H,31,35)
InChIKeyZBVFUONSGPAIOP-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.65
Rot. Bonds7

About N-[(2,4-dimethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide

N-[(2,4-dimethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 121393177) has the molecular formula C28H28N6O and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[(2,4-dimethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide
PubChem CID121393177
Molecular FormulaC28H28N6O
Molecular Weight464.57 g/mol
Exact Mass464.23
IUPAC NameN-[(2,4-dimethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide
SMILESCc1cnn(Cc2ccc(Cc3cncc(C(=O)NCc4c(C)[nH]c5nccc(C)c45)c3)cc2)c1
InChIInChI=1S/C28H28N6O/c1-18-12-32-34(16-18)17-22-6-4-21(5-7-22)10-23-11-24(14-29-13-23)28(35)31-15-25-20(3)33-27-26(25)19(2)8-9-30-27/h4-9,11-14,16H,10,15,17H2,1-3H3,(H,30,33)(H,31,35)
InChIKeyZBVFUONSGPAIOP-UHFFFAOYSA-N
XLogP4.65
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2,4-dimethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[(2,4-dimethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide (CID 121393177) is N-[(2,4-dimethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2,4-dimethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2,4-dimethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide is Cc1cnn(Cc2ccc(Cc3cncc(C(=O)NCc4c(C)[nH]c5nccc(C)c45)c3)cc2)c1.
What is the InChIKey of N-[(2,4-dimethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is ZBVFUONSGPAIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O/c1-18-12-32-34(16-18)17-22-6-4-21(5-7-22)10-23-11-24(14-29-13-23)28(35)31-15-25-20(3)33-27-26(25)19(2)8-9-30-27/h4-9,11-14,16H,10,15,17H2,1-3H3,(H,30,33)(H,31,35).
What are the key properties of N-[(2,4-dimethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide?
N-[(2,4-dimethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 121393177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).