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

C25H27N7O2 — CID 138491003

IUPAC(2S)-N-ethyl-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1C(=O)N(CC)CCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIInChI=1S/C25H27N7O2/c1-3-23(33)31-13-6-8-22(31)25(34)30(4-2)14-10-17-15-19-18(9-12-26-24(19)29-17)20-16-28-32-21(20)7-5-11-27-32/h3,5,7,9,11-12,15-16,22H,1,4,6,8,10,13-14H2,2H3,(H,26,29)/t22-/m0/s1
InChIKeyXGHGKGOFDKUMIW-QFIPXVFZSA-N
MW457.54 g/mol
LogP2.84
Rot. Bonds7

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

(2S)-N-ethyl-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 138491003) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is (2S)-N-ethyl-1-prop-2-enoyl-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)-N-ethyl-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID138491003
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name(2S)-N-ethyl-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1C(=O)N(CC)CCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIInChI=1S/C25H27N7O2/c1-3-23(33)31-13-6-8-22(31)25(34)30(4-2)14-10-17-15-19-18(9-12-26-24(19)29-17)20-16-28-32-21(20)7-5-11-27-32/h3,5,7,9,11-12,15-16,22H,1,4,6,8,10,13-14H2,2H3,(H,26,29)/t22-/m0/s1
InChIKeyXGHGKGOFDKUMIW-QFIPXVFZSA-N
XLogP2.84
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.84
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 (2S)-N-ethyl-1-prop-2-enoyl-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)-N-ethyl-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (CID 138491003) is (2S)-N-ethyl-1-prop-2-enoyl-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)-N-ethyl-1-prop-2-enoyl-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)-N-ethyl-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide is C=CC(=O)N1CCC[C@H]1C(=O)N(CC)CCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.
What is the InChIKey of (2S)-N-ethyl-1-prop-2-enoyl-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 XGHGKGOFDKUMIW-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-3-23(33)31-13-6-8-22(31)25(34)30(4-2)14-10-17-15-19-18(9-12-26-24(19)29-17)20-16-28-32-21(20)7-5-11-27-32/h3,5,7,9,11-12,15-16,22H,1,4,6,8,10,13-14H2,2H3,(H,26,29)/t22-/m0/s1.
What are the key properties of (2S)-N-ethyl-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
(2S)-N-ethyl-1-prop-2-enoyl-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 457.54 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-1-prop-2-enoyl-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 138491003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).