(E)-N-tert-butyl-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enamide

C23H25F2N5O — CID 121395239

IUPAC(E)-N-tert-butyl-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/c1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12
InChIInChI=1S/C23H25F2N5O/c1-23(2,3)28-21(31)9-6-15-14-26-30-12-10-20(27-22(15)30)29-11-4-5-19(29)17-13-16(24)7-8-18(17)25/h6-10,12-14,19H,4-5,11H2,1-3H3,(H,28,31)/b9-6+
InChIKeyWMQHWULAPADFON-RMKNXTFCSA-N
MW425.48 g/mol
LogP4.28
Rot. Bonds4

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

(E)-N-tert-butyl-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enamide (PubChem CID 121395239) has the molecular formula C23H25F2N5O and a molecular weight of 425.48 g/mol. Its IUPAC name is (E)-N-tert-butyl-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-tert-butyl-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enamide
PubChem CID121395239
Molecular FormulaC23H25F2N5O
Molecular Weight425.48 g/mol
Exact Mass425.20
IUPAC Name(E)-N-tert-butyl-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/c1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12
InChIInChI=1S/C23H25F2N5O/c1-23(2,3)28-21(31)9-6-15-14-26-30-12-10-20(27-22(15)30)29-11-4-5-19(29)17-13-16(24)7-8-18(17)25/h6-10,12-14,19H,4-5,11H2,1-3H3,(H,28,31)/b9-6+
InChIKeyWMQHWULAPADFON-RMKNXTFCSA-N
XLogP4.28
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.28
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)-N-tert-butyl-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-tert-butyl-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enamide (CID 121395239) is (E)-N-tert-butyl-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-tert-butyl-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-tert-butyl-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enamide is CC(C)(C)NC(=O)/C=C/c1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12.
What is the InChIKey of (E)-N-tert-butyl-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enamide?
The InChIKey is WMQHWULAPADFON-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H25F2N5O/c1-23(2,3)28-21(31)9-6-15-14-26-30-12-10-20(27-22(15)30)29-11-4-5-19(29)17-13-16(24)7-8-18(17)25/h6-10,12-14,19H,4-5,11H2,1-3H3,(H,28,31)/b9-6+.
What are the key properties of (E)-N-tert-butyl-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enamide?
(E)-N-tert-butyl-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enamide has a molecular weight of 425.48 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enamide is sourced from PubChem (CID 121395239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).