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

C25H27N7O2 — CID 138491017

IUPAC(3S)-N-methyl-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide
SMILESC=CC(=O)N1CCC[C@H](C(=O)N(C)CCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIInChI=1S/C25H27N7O2/c1-3-23(33)31-12-5-6-17(16-31)25(34)30(2)13-9-18-14-20-19(8-11-26-24(20)29-18)21-15-28-32-22(21)7-4-10-27-32/h3-4,7-8,10-11,14-15,17H,1,5-6,9,12-13,16H2,2H3,(H,26,29)/t17-/m0/s1
InChIKeyYUQHSQMKLJXSFR-KRWDZBQOSA-N
MW457.54 g/mol
LogP2.70
Rot. Bonds6

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

(3S)-N-methyl-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide (PubChem CID 138491017) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is (3S)-N-methyl-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide
PubChem CID138491017
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name(3S)-N-methyl-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide
SMILESC=CC(=O)N1CCC[C@H](C(=O)N(C)CCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIInChI=1S/C25H27N7O2/c1-3-23(33)31-12-5-6-17(16-31)25(34)30(2)13-9-18-14-20-19(8-11-26-24(20)29-18)21-15-28-32-22(21)7-4-10-27-32/h3-4,7-8,10-11,14-15,17H,1,5-6,9,12-13,16H2,2H3,(H,26,29)/t17-/m0/s1
InChIKeyYUQHSQMKLJXSFR-KRWDZBQOSA-N
XLogP2.70
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-methyl-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide (CID 138491017) is (3S)-N-methyl-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-methyl-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-methyl-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide is C=CC(=O)N1CCC[C@H](C(=O)N(C)CCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1.
What is the InChIKey of (3S)-N-methyl-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide?
The InChIKey is YUQHSQMKLJXSFR-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-3-23(33)31-12-5-6-17(16-31)25(34)30(2)13-9-18-14-20-19(8-11-26-24(20)29-18)21-15-28-32-22(21)7-4-10-27-32/h3-4,7-8,10-11,14-15,17H,1,5-6,9,12-13,16H2,2H3,(H,26,29)/t17-/m0/s1.
What are the key properties of (3S)-N-methyl-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide?
(3S)-N-methyl-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 457.54 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 138491017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).