3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide

C29H25N7O — CID 137114138

IUPAC3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccncc6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C29H25N7O/c1-17(2)11-27(37)33-21-12-20(15-31-16-21)19-3-4-25-22(13-19)29(36-35-25)26-14-23-24(34-26)7-10-32-28(23)18-5-8-30-9-6-18/h3-10,12-17,34H,11H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyGJPOIPQWLYJRHG-UHFFFAOYSA-N
MW487.57 g/mol
LogP6.21
Rot. Bonds6

About 3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide

3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide (PubChem CID 137114138) has the molecular formula C29H25N7O and a molecular weight of 487.57 g/mol. Its IUPAC name is 3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide
PubChem CID137114138
Molecular FormulaC29H25N7O
Molecular Weight487.57 g/mol
Exact Mass487.21
IUPAC Name3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccncc6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C29H25N7O/c1-17(2)11-27(37)33-21-12-20(15-31-16-21)19-3-4-25-22(13-19)29(36-35-25)26-14-23-24(34-26)7-10-32-28(23)18-5-8-30-9-6-18/h3-10,12-17,34H,11H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyGJPOIPQWLYJRHG-UHFFFAOYSA-N
XLogP6.21
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide?
The IUPAC name of 3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide (CID 137114138) is 3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide.
What is the SMILES notation for 3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide?
The canonical SMILES for 3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide is CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccncc6)nccc5[nH]4)c3c2)c1.
What is the InChIKey of 3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide?
The InChIKey is GJPOIPQWLYJRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O/c1-17(2)11-27(37)33-21-12-20(15-31-16-21)19-3-4-25-22(13-19)29(36-35-25)26-14-23-24(34-26)7-10-32-28(23)18-5-8-30-9-6-18/h3-10,12-17,34H,11H2,1-2H3,(H,33,37)(H,35,36).
What are the key properties of 3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide?
3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide has a molecular weight of 487.57 g/mol, XLogP of 6.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137114138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).