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

C20H21F2N7O — CID 135307763

IUPACN-(3-amino-2,2-difluoropropyl)-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)NCC(F)(F)CN
InChIInChI=1S/C20H21F2N7O/c1-12(2)28-16-6-17(18-4-3-14-5-13(7-23)8-27-29(14)18)25-9-15(16)19(30)26-11-20(21,22)10-24/h3-6,8-9,12H,10-11,24H2,1-2H3,(H,25,28)(H,26,30)
InChIKeyIDUZGRNGOWVRMI-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.41
Rot. Bonds7

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

N-(3-amino-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 135307763) has the molecular formula C20H21F2N7O and a molecular weight of 413.43 g/mol. Its IUPAC name is N-(3-amino-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID135307763
Molecular FormulaC20H21F2N7O
Molecular Weight413.43 g/mol
Exact Mass413.18
IUPAC NameN-(3-amino-2,2-difluoropropyl)-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)NCC(F)(F)CN
InChIInChI=1S/C20H21F2N7O/c1-12(2)28-16-6-17(18-4-3-14-5-13(7-23)8-27-29(14)18)25-9-15(16)19(30)26-11-20(21,22)10-24/h3-6,8-9,12H,10-11,24H2,1-2H3,(H,25,28)(H,26,30)
InChIKeyIDUZGRNGOWVRMI-UHFFFAOYSA-N
XLogP2.41
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-(3-amino-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 135307763) is N-(3-amino-2,2-difluoropropyl)-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-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-(3-amino-2,2-difluoropropyl)-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)NCC(F)(F)CN.
What is the InChIKey of N-(3-amino-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is IDUZGRNGOWVRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N7O/c1-12(2)28-16-6-17(18-4-3-14-5-13(7-23)8-27-29(14)18)25-9-15(16)19(30)26-11-20(21,22)10-24/h3-6,8-9,12H,10-11,24H2,1-2H3,(H,25,28)(H,26,30).
What are the key properties of N-(3-amino-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
N-(3-amino-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 413.43 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 135307763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).