N-(3-amino-4,4,4-trifluoro-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide

C22H24F3N7O — CID 138703615

IUPACN-(3-amino-4,4,4-trifluoro-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCCC(C)(N)C(F)(F)F
InChIInChI=1S/C22H24F3N7O/c1-13(2)31-17-9-18(19-5-4-15-8-14(10-26)11-30-32(15)19)29-12-16(17)20(33)28-7-6-21(3,27)22(23,24)25/h4-5,8-9,11-13H,6-7,27H2,1-3H3,(H,28,33)(H,29,31)
InChIKeyUUHVOXPRUGKALB-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.49
Rot. Bonds7

About N-(3-amino-4,4,4-trifluoro-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide

N-(3-amino-4,4,4-trifluoro-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 138703615) has the molecular formula C22H24F3N7O and a molecular weight of 459.48 g/mol. Its IUPAC name is N-(3-amino-4,4,4-trifluoro-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-amino-4,4,4-trifluoro-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID138703615
Molecular FormulaC22H24F3N7O
Molecular Weight459.48 g/mol
Exact Mass459.20
IUPAC NameN-(3-amino-4,4,4-trifluoro-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCCC(C)(N)C(F)(F)F
InChIInChI=1S/C22H24F3N7O/c1-13(2)31-17-9-18(19-5-4-15-8-14(10-26)11-30-32(15)19)29-12-16(17)20(33)28-7-6-21(3,27)22(23,24)25/h4-5,8-9,11-13H,6-7,27H2,1-3H3,(H,28,33)(H,29,31)
InChIKeyUUHVOXPRUGKALB-UHFFFAOYSA-N
XLogP3.49
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(3-amino-4,4,4-trifluoro-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4,4,4-trifluoro-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-(3-amino-4,4,4-trifluoro-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 138703615) is N-(3-amino-4,4,4-trifluoro-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-(3-amino-4,4,4-trifluoro-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-(3-amino-4,4,4-trifluoro-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCCC(C)(N)C(F)(F)F.
What is the InChIKey of N-(3-amino-4,4,4-trifluoro-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is UUHVOXPRUGKALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O/c1-13(2)31-17-9-18(19-5-4-15-8-14(10-26)11-30-32(15)19)29-12-16(17)20(33)28-7-6-21(3,27)22(23,24)25/h4-5,8-9,11-13H,6-7,27H2,1-3H3,(H,28,33)(H,29,31).
What are the key properties of N-(3-amino-4,4,4-trifluoro-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
N-(3-amino-4,4,4-trifluoro-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 459.48 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4,4,4-trifluoro-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 138703615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).