(2S)-1-(3-methylbut-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 138491122

IUPAC(2S)-1-(3-methylbut-2-enoyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCC(C)=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIInChI=1S/C25H27N7O2/c1-16(2)13-23(33)31-12-4-6-22(31)25(34)27-10-7-17-14-19-18(8-11-26-24(19)30-17)20-15-29-32-21(20)5-3-9-28-32/h3,5,8-9,11,13-15,22H,4,6-7,10,12H2,1-2H3,(H,26,30)(H,27,34)/t22-/m0/s1
InChIKeyRSKFCQGPFNRQIQ-QFIPXVFZSA-N
MW457.54 g/mol
LogP2.89
Rot. Bonds6

About (2S)-1-(3-methylbut-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)-1-(3-methylbut-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 138491122) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is (2S)-1-(3-methylbut-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)-1-(3-methylbut-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 CID138491122
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name(2S)-1-(3-methylbut-2-enoyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCC(C)=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIInChI=1S/C25H27N7O2/c1-16(2)13-23(33)31-12-4-6-22(31)25(34)27-10-7-17-14-19-18(8-11-26-24(19)30-17)20-15-29-32-21(20)5-3-9-28-32/h3,5,8-9,11,13-15,22H,4,6-7,10,12H2,1-2H3,(H,26,30)(H,27,34)/t22-/m0/s1
InChIKeyRSKFCQGPFNRQIQ-QFIPXVFZSA-N
XLogP2.89
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.89
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 (2S)-1-(3-methylbut-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)-1-(3-methylbut-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 138491122) is (2S)-1-(3-methylbut-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)-1-(3-methylbut-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)-1-(3-methylbut-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 CC(C)=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.
What is the InChIKey of (2S)-1-(3-methylbut-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 RSKFCQGPFNRQIQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-16(2)13-23(33)31-12-4-6-22(31)25(34)27-10-7-17-14-19-18(8-11-26-24(19)30-17)20-15-29-32-21(20)5-3-9-28-32/h3,5,8-9,11,13-15,22H,4,6-7,10,12H2,1-2H3,(H,26,30)(H,27,34)/t22-/m0/s1.
What are the key properties of (2S)-1-(3-methylbut-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)-1-(3-methylbut-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 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-methylbut-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 138491122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).