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

C27H23N7OS — CID 137034275

IUPAC3-methyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cccs6)nccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C27H23N7OS/c1-15(2)8-25(35)31-17-9-16(12-28-13-17)21-10-19-23(14-30-21)33-34-26(19)22-11-18-20(32-22)5-6-29-27(18)24-4-3-7-36-24/h3-7,9-15,32H,8H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyXTSIWTVFIHGEOP-UHFFFAOYSA-N
MW493.60 g/mol
LogP6.28
Rot. Bonds6

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

3-methyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 137034275) has the molecular formula C27H23N7OS and a molecular weight of 493.60 g/mol. Its IUPAC name is 3-methyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
PubChem CID137034275
Molecular FormulaC27H23N7OS
Molecular Weight493.60 g/mol
Exact Mass493.17
IUPAC Name3-methyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cccs6)nccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C27H23N7OS/c1-15(2)8-25(35)31-17-9-16(12-28-13-17)21-10-19-23(14-30-21)33-34-26(19)22-11-18-20(32-22)5-6-29-27(18)24-4-3-7-36-24/h3-7,9-15,32H,8H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyXTSIWTVFIHGEOP-UHFFFAOYSA-N
XLogP6.28
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-methyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?
The IUPAC name of 3-methyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (CID 137034275) is 3-methyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide.
What is the SMILES notation for 3-methyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?
The canonical SMILES for 3-methyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is CC(C)CC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cccs6)nccc5[nH]4)n[nH]c3cn2)c1.
What is the InChIKey of 3-methyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?
The InChIKey is XTSIWTVFIHGEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7OS/c1-15(2)8-25(35)31-17-9-16(12-28-13-17)21-10-19-23(14-30-21)33-34-26(19)22-11-18-20(32-22)5-6-29-27(18)24-4-3-7-36-24/h3-7,9-15,32H,8H2,1-2H3,(H,31,35)(H,33,34).
What are the key properties of 3-methyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?
3-methyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 493.60 g/mol, XLogP of 6.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137034275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).