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

C22H25F2N6O2+ — CID 91895726

IUPAC[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-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)N1CCC(F)(F)C1
InChIInChI=1S/C22H24F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-12-9-22(23,24)13-29)15-5-3-14(4-6-15)16-8-11-30-17(27-16)7-10-26-30/h3-8,10-11,18-19H,9,12-13,25H2,1-2H3/p+1/t18-,19-/m0/s1
InChIKeyVPRTVDHHTJBITP-OALUTQOASA-O
MW443.48 g/mol
LogP1.05
Rot. Bonds5

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

[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium (PubChem CID 91895726) has the molecular formula C22H25F2N6O2+ and a molecular weight of 443.48 g/mol. Its IUPAC name is [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium
PubChem CID91895726
Molecular FormulaC22H25F2N6O2+
Molecular Weight443.48 g/mol
Exact Mass443.20
IUPAC Name[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-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)N1CCC(F)(F)C1
InChIInChI=1S/C22H24F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-12-9-22(23,24)13-29)15-5-3-14(4-6-15)16-8-11-30-17(27-16)7-10-26-30/h3-8,10-11,18-19H,9,12-13,25H2,1-2H3/p+1/t18-,19-/m0/s1
InChIKeyVPRTVDHHTJBITP-OALUTQOASA-O
XLogP1.05
TPSA98.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium (CID 91895726) is [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-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)N1CCC(F)(F)C1.
What is the InChIKey of [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium?
The InChIKey is VPRTVDHHTJBITP-OALUTQOASA-O. The full InChI is InChI=1S/C22H24F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-12-9-22(23,24)13-29)15-5-3-14(4-6-15)16-8-11-30-17(27-16)7-10-26-30/h3-8,10-11,18-19H,9,12-13,25H2,1-2H3/p+1/t18-,19-/m0/s1.
What are the key properties of [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium?
[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium has a molecular weight of 443.48 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butan-2-yl]azanium is sourced from PubChem (CID 91895726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).