4-[(6-chloro-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide

C24H21ClFN7O2 — CID 135308056

IUPAC4-[(6-chloro-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
SMILESCC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(Cl)nc1
InChIInChI=1S/C24H21ClFN7O2/c1-24(2,35)21(26)13-30-23(34)17-12-28-19(8-18(17)32-15-3-6-22(25)29-11-15)20-5-4-16-7-14(9-27)10-31-33(16)20/h3-8,10-12,21,35H,13H2,1-2H3,(H,28,32)(H,30,34)
InChIKeyRHMWEEKHOWHBHJ-UHFFFAOYSA-N
MW493.93 g/mol
LogP3.90
Rot. Bonds7

About 4-[(6-chloro-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide

4-[(6-chloro-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (PubChem CID 135308056) has the molecular formula C24H21ClFN7O2 and a molecular weight of 493.93 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
PubChem CID135308056
Molecular FormulaC24H21ClFN7O2
Molecular Weight493.93 g/mol
Exact Mass493.14
IUPAC Name4-[(6-chloro-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
SMILESCC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(Cl)nc1
InChIInChI=1S/C24H21ClFN7O2/c1-24(2,35)21(26)13-30-23(34)17-12-28-19(8-18(17)32-15-3-6-22(25)29-11-15)20-5-4-16-7-14(9-27)10-31-33(16)20/h3-8,10-12,21,35H,13H2,1-2H3,(H,28,32)(H,30,34)
InChIKeyRHMWEEKHOWHBHJ-UHFFFAOYSA-N
XLogP3.90
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.93
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (CID 135308056) is 4-[(6-chloro-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(Cl)nc1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The InChIKey is RHMWEEKHOWHBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN7O2/c1-24(2,35)21(26)13-30-23(34)17-12-28-19(8-18(17)32-15-3-6-22(25)29-11-15)20-5-4-16-7-14(9-27)10-31-33(16)20/h3-8,10-12,21,35H,13H2,1-2H3,(H,28,32)(H,30,34).
What are the key properties of 4-[(6-chloro-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
4-[(6-chloro-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide has a molecular weight of 493.93 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 135308056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).