(6S)-5-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-5-azaspiro[2.4]heptane-6-carboxamide

C25H25N7O2 — CID 138491150

IUPAC(6S)-5-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILESC=CC(=O)N1CC2(CC2)C[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIInChI=1S/C25H25N7O2/c1-2-22(33)31-15-25(7-8-25)13-21(31)24(34)27-10-5-16-12-18-17(6-11-26-23(18)30-16)19-14-29-32-20(19)4-3-9-28-32/h2-4,6,9,11-12,14,21H,1,5,7-8,10,13,15H2,(H,26,30)(H,27,34)/t21-/m0/s1
InChIKeyNXVCPECHTJJHCP-NRFANRHFSA-N
MW455.52 g/mol
LogP2.50
Rot. Bonds6

About (6S)-5-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-5-azaspiro[2.4]heptane-6-carboxamide

(6S)-5-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 138491150) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is (6S)-5-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound Name(6S)-5-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID138491150
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name(6S)-5-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILESC=CC(=O)N1CC2(CC2)C[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIInChI=1S/C25H25N7O2/c1-2-22(33)31-15-25(7-8-25)13-21(31)24(34)27-10-5-16-12-18-17(6-11-26-23(18)30-16)19-14-29-32-20(19)4-3-9-28-32/h2-4,6,9,11-12,14,21H,1,5,7-8,10,13,15H2,(H,26,30)(H,27,34)/t21-/m0/s1
InChIKeyNXVCPECHTJJHCP-NRFANRHFSA-N
XLogP2.50
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.50
H-Bond Donors ≤ 52
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 (6S)-5-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-5-azaspiro[2.4]heptane-6-carboxamide?
The IUPAC name of (6S)-5-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-5-azaspiro[2.4]heptane-6-carboxamide (CID 138491150) is (6S)-5-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-5-azaspiro[2.4]heptane-6-carboxamide.
What is the SMILES notation for (6S)-5-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-5-azaspiro[2.4]heptane-6-carboxamide?
The canonical SMILES for (6S)-5-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-5-azaspiro[2.4]heptane-6-carboxamide is C=CC(=O)N1CC2(CC2)C[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.
What is the InChIKey of (6S)-5-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-5-azaspiro[2.4]heptane-6-carboxamide?
The InChIKey is NXVCPECHTJJHCP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-2-22(33)31-15-25(7-8-25)13-21(31)24(34)27-10-5-16-12-18-17(6-11-26-23(18)30-16)19-14-29-32-20(19)4-3-9-28-32/h2-4,6,9,11-12,14,21H,1,5,7-8,10,13,15H2,(H,26,30)(H,27,34)/t21-/m0/s1.
What are the key properties of (6S)-5-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-5-azaspiro[2.4]heptane-6-carboxamide?
(6S)-5-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 138491150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).