1-[(2S)-2-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one

C25H25N7O2 — CID 138491083

IUPAC1-[(2S)-2-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1C(=O)N1CC[C@H](c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIInChI=1S/C25H25N7O2/c1-2-23(33)31-11-4-6-22(31)25(34)30-12-8-16(15-30)20-13-18-17(7-10-26-24(18)29-20)19-14-28-32-21(19)5-3-9-27-32/h2-3,5,7,9-10,13-14,16,22H,1,4,6,8,11-12,15H2,(H,26,29)/t16-,22-/m0/s1
InChIKeyPNSNIUNNSOVHCB-AOMKIAJQSA-N
MW455.52 g/mol
LogP2.77
Rot. Bonds4

About 1-[(2S)-2-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 138491083) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-[(2S)-2-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID138491083
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name1-[(2S)-2-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1C(=O)N1CC[C@H](c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIInChI=1S/C25H25N7O2/c1-2-23(33)31-11-4-6-22(31)25(34)30-12-8-16(15-30)20-13-18-17(7-10-26-24(18)29-20)19-14-28-32-21(19)5-3-9-27-32/h2-3,5,7,9-10,13-14,16,22H,1,4,6,8,11-12,15H2,(H,26,29)/t16-,22-/m0/s1
InChIKeyPNSNIUNNSOVHCB-AOMKIAJQSA-N
XLogP2.77
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 138491083) is 1-[(2S)-2-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1C(=O)N1CC[C@H](c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1.
What is the InChIKey of 1-[(2S)-2-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is PNSNIUNNSOVHCB-AOMKIAJQSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-2-23(33)31-11-4-6-22(31)25(34)30-12-8-16(15-30)20-13-18-17(7-10-26-24(18)29-20)19-14-28-32-21(19)5-3-9-27-32/h2-3,5,7,9-10,13-14,16,22H,1,4,6,8,11-12,15H2,(H,26,29)/t16-,22-/m0/s1.
What are the key properties of 1-[(2S)-2-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 455.52 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 138491083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).