(E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-propan-2-ylprop-2-enamide

C22H23F2N5O — CID 121394892

IUPAC(E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C=C/c1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12
InChIInChI=1S/C22H23F2N5O/c1-14(2)26-21(30)8-5-15-13-25-29-11-9-20(27-22(15)29)28-10-3-4-19(28)17-12-16(23)6-7-18(17)24/h5-9,11-14,19H,3-4,10H2,1-2H3,(H,26,30)/b8-5+
InChIKeyBBCDLBBDETYWHP-VMPITWQZSA-N
MW411.46 g/mol
LogP3.89
Rot. Bonds5

About (E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-propan-2-ylprop-2-enamide

(E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-propan-2-ylprop-2-enamide (PubChem CID 121394892) has the molecular formula C22H23F2N5O and a molecular weight of 411.46 g/mol. Its IUPAC name is (E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-propan-2-ylprop-2-enamide
PubChem CID121394892
Molecular FormulaC22H23F2N5O
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name(E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C=C/c1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12
InChIInChI=1S/C22H23F2N5O/c1-14(2)26-21(30)8-5-15-13-25-29-11-9-20(27-22(15)29)28-10-3-4-19(28)17-12-16(23)6-7-18(17)24/h5-9,11-14,19H,3-4,10H2,1-2H3,(H,26,30)/b8-5+
InChIKeyBBCDLBBDETYWHP-VMPITWQZSA-N
XLogP3.89
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-propan-2-ylprop-2-enamide (CID 121394892) is (E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-propan-2-ylprop-2-enamide is CC(C)NC(=O)/C=C/c1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12.
What is the InChIKey of (E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-propan-2-ylprop-2-enamide?
The InChIKey is BBCDLBBDETYWHP-VMPITWQZSA-N. The full InChI is InChI=1S/C22H23F2N5O/c1-14(2)26-21(30)8-5-15-13-25-29-11-9-20(27-22(15)29)28-10-3-4-19(28)17-12-16(23)6-7-18(17)24/h5-9,11-14,19H,3-4,10H2,1-2H3,(H,26,30)/b8-5+.
What are the key properties of (E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-propan-2-ylprop-2-enamide?
(E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-propan-2-ylprop-2-enamide has a molecular weight of 411.46 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 121394892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).