[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium

C22H26FN6O2+ — CID 91895717

IUPAC[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccn3nccc3n2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-8-16(23)13-28)15-5-3-14(4-6-15)17-9-12-29-18(26-17)7-10-25-29/h3-7,9-10,12,16,19-20H,8,11,13,24H2,1-2H3/p+1/t16-,19-,20-/m0/s1
InChIKeyIUZTXPBBHILONS-VDGAXYAQSA-O
MW425.49 g/mol
LogP0.75
Rot. Bonds5

About [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium

[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium (PubChem CID 91895717) has the molecular formula C22H26FN6O2+ and a molecular weight of 425.49 g/mol. Its IUPAC name is [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium
PubChem CID91895717
Molecular FormulaC22H26FN6O2+
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccn3nccc3n2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-8-16(23)13-28)15-5-3-14(4-6-15)17-9-12-29-18(26-17)7-10-25-29/h3-7,9-10,12,16,19-20H,8,11,13,24H2,1-2H3/p+1/t16-,19-,20-/m0/s1
InChIKeyIUZTXPBBHILONS-VDGAXYAQSA-O
XLogP0.75
TPSA98.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium?
The IUPAC name of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium (CID 91895717) is [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium is CN(C)C(=O)[C@@H](c1ccc(-c2ccn3nccc3n2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium?
The InChIKey is IUZTXPBBHILONS-VDGAXYAQSA-O. The full InChI is InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-8-16(23)13-28)15-5-3-14(4-6-15)17-9-12-29-18(26-17)7-10-25-29/h3-7,9-10,12,16,19-20H,8,11,13,24H2,1-2H3/p+1/t16-,19-,20-/m0/s1.
What are the key properties of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium?
[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium has a molecular weight of 425.49 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium is sourced from PubChem (CID 91895717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).