N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-3-(5-methylpyrazol-1-yl)propanamide

C22H25F2N5O2 — CID 16671394

IUPACN-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-3-(5-methylpyrazol-1-yl)propanamide
SMILESCc1ccnn1CCC(=O)N[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)C(C)C
InChIInChI=1S/C22H25F2N5O2/c1-14(2)20(26-21(30)9-11-28-15(3)8-10-25-28)13-29-22(31)7-6-19(27-29)16-4-5-17(23)18(24)12-16/h4-8,10,12,14,20H,9,11,13H2,1-3H3,(H,26,30)/t20-/m1/s1
InChIKeyYYMKDGUKMGGSKU-HXUWFJFHSA-N
MW429.47 g/mol
LogP2.92
Rot. Bonds8

About N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-3-(5-methylpyrazol-1-yl)propanamide

N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-3-(5-methylpyrazol-1-yl)propanamide (PubChem CID 16671394) has the molecular formula C22H25F2N5O2 and a molecular weight of 429.47 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-3-(5-methylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-3-(5-methylpyrazol-1-yl)propanamide
PubChem CID16671394
Molecular FormulaC22H25F2N5O2
Molecular Weight429.47 g/mol
Exact Mass429.20
IUPAC NameN-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-3-(5-methylpyrazol-1-yl)propanamide
SMILESCc1ccnn1CCC(=O)N[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)C(C)C
InChIInChI=1S/C22H25F2N5O2/c1-14(2)20(26-21(30)9-11-28-15(3)8-10-25-28)13-29-22(31)7-6-19(27-29)16-4-5-17(23)18(24)12-16/h4-8,10,12,14,20H,9,11,13H2,1-3H3,(H,26,30)/t20-/m1/s1
InChIKeyYYMKDGUKMGGSKU-HXUWFJFHSA-N
XLogP2.92
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-3-(5-methylpyrazol-1-yl)propanamide?
The IUPAC name of N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-3-(5-methylpyrazol-1-yl)propanamide (CID 16671394) is N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-3-(5-methylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-3-(5-methylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-3-(5-methylpyrazol-1-yl)propanamide is Cc1ccnn1CCC(=O)N[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)C(C)C.
What is the InChIKey of N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-3-(5-methylpyrazol-1-yl)propanamide?
The InChIKey is YYMKDGUKMGGSKU-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25F2N5O2/c1-14(2)20(26-21(30)9-11-28-15(3)8-10-25-28)13-29-22(31)7-6-19(27-29)16-4-5-17(23)18(24)12-16/h4-8,10,12,14,20H,9,11,13H2,1-3H3,(H,26,30)/t20-/m1/s1.
What are the key properties of N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-3-(5-methylpyrazol-1-yl)propanamide?
N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-3-(5-methylpyrazol-1-yl)propanamide has a molecular weight of 429.47 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-3-(5-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 16671394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).