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N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide

C27H25N7O2 — CID 138491125

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
InChIInChI=1S/C27H25N7O2/c1-2-25(35)31-19-6-3-5-17(13-19)27(36)33-12-9-18(16-33)23-14-21-20(8-11-28-26(21)32-23)22-15-30-34-24(22)7-4-10-29-34/h3-8,10-11,13-15,18H,2,9,12,16H2,1H3,(H,28,32)(H,31,35)
InChIKeyWHMOBHQOKHZGSE-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.25
Rot. Bonds5

About N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide

N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide (PubChem CID 138491125) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide
PubChem CID138491125
Molecular FormulaC27H25N7O2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC NameN-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
InChIInChI=1S/C27H25N7O2/c1-2-25(35)31-19-6-3-5-17(13-19)27(36)33-12-9-18(16-33)23-14-21-20(8-11-28-26(21)32-23)22-15-30-34-24(22)7-4-10-29-34/h3-8,10-11,13-15,18H,2,9,12,16H2,1H3,(H,28,32)(H,31,35)
InChIKeyWHMOBHQOKHZGSE-UHFFFAOYSA-N
XLogP4.25
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide?
The IUPAC name of N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide (CID 138491125) is N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide.
What is the SMILES notation for N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide?
The canonical SMILES for N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide is CCC(=O)Nc1cccc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1.
What is the InChIKey of N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide?
The InChIKey is WHMOBHQOKHZGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2/c1-2-25(35)31-19-6-3-5-17(13-19)27(36)33-12-9-18(16-33)23-14-21-20(8-11-28-26(21)32-23)22-15-30-34-24(22)7-4-10-29-34/h3-8,10-11,13-15,18H,2,9,12,16H2,1H3,(H,28,32)(H,31,35).
What are the key properties of N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide?
N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide has a molecular weight of 479.54 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide is sourced from PubChem (CID 138491125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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