2-[3-(5-amino-6-methoxypyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide

C18H21F3N6O2 — CID 163237908

IUPAC2-[3-(5-amino-6-methoxypyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide
SMILESCOc1nnc(C2CN(C(C)C(=O)Nc3ccc(F)cn3)CCC2(F)F)cc1N
InChIInChI=1S/C18H21F3N6O2/c1-10(16(28)24-15-4-3-11(19)8-23-15)27-6-5-18(20,21)12(9-27)14-7-13(22)17(29-2)26-25-14/h3-4,7-8,10,12H,5-6,9H2,1-2H3,(H2,22,25)(H,23,24,28)
InChIKeyMGFKHUBYISNUFH-UHFFFAOYSA-N
MW410.40 g/mol
LogP2.05
Rot. Bonds5

About 2-[3-(5-amino-6-methoxypyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide

2-[3-(5-amino-6-methoxypyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide (PubChem CID 163237908) has the molecular formula C18H21F3N6O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is 2-[3-(5-amino-6-methoxypyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide.

Molecular Properties

Compound Name2-[3-(5-amino-6-methoxypyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide
PubChem CID163237908
Molecular FormulaC18H21F3N6O2
Molecular Weight410.40 g/mol
Exact Mass410.17
IUPAC Name2-[3-(5-amino-6-methoxypyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide
SMILESCOc1nnc(C2CN(C(C)C(=O)Nc3ccc(F)cn3)CCC2(F)F)cc1N
InChIInChI=1S/C18H21F3N6O2/c1-10(16(28)24-15-4-3-11(19)8-23-15)27-6-5-18(20,21)12(9-27)14-7-13(22)17(29-2)26-25-14/h3-4,7-8,10,12H,5-6,9H2,1-2H3,(H2,22,25)(H,23,24,28)
InChIKeyMGFKHUBYISNUFH-UHFFFAOYSA-N
XLogP2.05
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(3R)-4,4-difluoro-3-[5-oxo-4-(2,2,2-trifluoroethyl)pyrazin-2-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide
CID 163237776
2-[(3S)-3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide
CID 174231184
2-[(3S)-4,4-difluoro-3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide
CID 174230807
4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]pyridine-2-carboxamide
CID 164734918
(2S)-2-[4,4-difluoro-3-[5-(hydroxymethyl)-6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide
CID 175468583
(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide
CID 164734840
2-[(3S)-4,4-difluoro-3-pyridin-4-ylpiperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide
CID 175468311
(2S)-2-[(3S)-4,4-difluoro-3-pyridin-4-ylpiperidin-1-yl]-N-[5-(2,4,5-trifluorophenoxy)-2-pyridinyl]propanamide
CID 174231180
2-(4,4-difluoro-3-prop-1-en-2-ylpiperidin-1-yl)-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide
CID 163238267
N-[5-(2,4-difluorophenoxy)pyrazin-2-yl]-2-[(3S)-4,4-difluoro-3-pyridin-4-ylpiperidin-1-yl]propanamide
CID 174230836
N-(5-cyclopropyl-2-pyridinyl)-2-[4,4-difluoro-3-(6-oxo-1H-pyridazin-3-yl)piperidin-1-yl]propanamide
CID 174231084
2-[3-[5-[(1S)-1-amino-1,2,2-trifluoroethyl]-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide
CID 175468582

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-amino-6-methoxypyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide?
The IUPAC name of 2-[3-(5-amino-6-methoxypyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide (CID 163237908) is 2-[3-(5-amino-6-methoxypyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide.
What is the SMILES notation for 2-[3-(5-amino-6-methoxypyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide?
The canonical SMILES for 2-[3-(5-amino-6-methoxypyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide is COc1nnc(C2CN(C(C)C(=O)Nc3ccc(F)cn3)CCC2(F)F)cc1N.
What is the InChIKey of 2-[3-(5-amino-6-methoxypyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide?
The InChIKey is MGFKHUBYISNUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O2/c1-10(16(28)24-15-4-3-11(19)8-23-15)27-6-5-18(20,21)12(9-27)14-7-13(22)17(29-2)26-25-14/h3-4,7-8,10,12H,5-6,9H2,1-2H3,(H2,22,25)(H,23,24,28).
What are the key properties of 2-[3-(5-amino-6-methoxypyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide?
2-[3-(5-amino-6-methoxypyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide has a molecular weight of 410.40 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-amino-6-methoxypyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide is sourced from PubChem (CID 163237908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).