(2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide

C26H25N7O3S — CID 138491234

IUPAC(2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H25N7O3S/c34-26(24-9-5-15-32(24)37(35,36)19-6-2-1-3-7-19)28-13-10-18-16-21-20(11-14-27-25(21)31-18)22-17-30-33-23(22)8-4-12-29-33/h1-4,6-8,11-12,14,16-17,24H,5,9-10,13,15H2,(H,27,31)(H,28,34)/t24-/m0/s1
InChIKeyIOKMWEQZOAUPMW-DEOSSOPVSA-N
MW515.60 g/mol
LogP2.78
Rot. Bonds7

About (2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide

(2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 138491234) has the molecular formula C26H25N7O3S and a molecular weight of 515.60 g/mol. Its IUPAC name is (2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID138491234
Molecular FormulaC26H25N7O3S
Molecular Weight515.60 g/mol
Exact Mass515.17
IUPAC Name(2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H25N7O3S/c34-26(24-9-5-15-32(24)37(35,36)19-6-2-1-3-7-19)28-13-10-18-16-21-20(11-14-27-25(21)31-18)22-17-30-33-23(22)8-4-12-29-33/h1-4,6-8,11-12,14,16-17,24H,5,9-10,13,15H2,(H,27,31)(H,28,34)/t24-/m0/s1
InChIKeyIOKMWEQZOAUPMW-DEOSSOPVSA-N
XLogP2.78
TPSA125.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (CID 138491234) is (2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide is O=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is IOKMWEQZOAUPMW-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25N7O3S/c34-26(24-9-5-15-32(24)37(35,36)19-6-2-1-3-7-19)28-13-10-18-16-21-20(11-14-27-25(21)31-18)22-17-30-33-23(22)8-4-12-29-33/h1-4,6-8,11-12,14,16-17,24H,5,9-10,13,15H2,(H,27,31)(H,28,34)/t24-/m0/s1.
What are the key properties of (2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
(2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 515.60 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138491234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).