3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide

C22H24F2N6O2 — CID 70347341

IUPAC3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide
SMILESCN(C)C(=O)C(c1ccc(-c2ccn3nccc3n2)cc1)C(N)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
InChIKeyVPRTVDHHTJBITP-UHFFFAOYSA-N
MW442.47 g/mol
LogP1.76
Rot. Bonds5

About 3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide

3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide (PubChem CID 70347341) has the molecular formula C22H24F2N6O2 and a molecular weight of 442.47 g/mol. Its IUPAC name is 3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide.

Molecular Properties

Compound Name3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide
PubChem CID70347341
Molecular FormulaC22H24F2N6O2
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide
SMILESCN(C)C(=O)C(c1ccc(-c2ccn3nccc3n2)cc1)C(N)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
InChIKeyVPRTVDHHTJBITP-UHFFFAOYSA-N
XLogP1.76
TPSA96.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide?
The IUPAC name of 3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide (CID 70347341) is 3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide.
What is the SMILES notation for 3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide?
The canonical SMILES for 3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide is CN(C)C(=O)C(c1ccc(-c2ccn3nccc3n2)cc1)C(N)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of 3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide?
The InChIKey is VPRTVDHHTJBITP-UHFFFAOYSA-N. 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.
What are the key properties of 3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide?
3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide has a molecular weight of 442.47 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide is sourced from PubChem (CID 70347341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).