N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide

C22H27F2N5O4 — CID 156890760

IUPACN-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1nn2c(=O)c(C(=O)NC3CC3)c(O)n(CC(C)C)c2c1/C=C/C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C22H27F2N5O4/c1-12(2)10-28-19-15(6-7-16(30)27-9-8-22(23,24)11-27)13(3)26-29(19)21(33)17(20(28)32)18(31)25-14-4-5-14/h6-7,12,14,32H,4-5,8-11H2,1-3H3,(H,25,31)/b7-6+
InChIKeyIJPFPFYUBHOPBN-VOTSOKGWSA-N
MW463.49 g/mol
LogP1.94
Rot. Bonds6

About N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide

N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 156890760) has the molecular formula C22H27F2N5O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID156890760
Molecular FormulaC22H27F2N5O4
Molecular Weight463.49 g/mol
Exact Mass463.20
IUPAC NameN-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1nn2c(=O)c(C(=O)NC3CC3)c(O)n(CC(C)C)c2c1/C=C/C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C22H27F2N5O4/c1-12(2)10-28-19-15(6-7-16(30)27-9-8-22(23,24)11-27)13(3)26-29(19)21(33)17(20(28)32)18(31)25-14-4-5-14/h6-7,12,14,32H,4-5,8-11H2,1-3H3,(H,25,31)/b7-6+
InChIKeyIJPFPFYUBHOPBN-VOTSOKGWSA-N
XLogP1.94
TPSA108.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 156890760) is N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide is Cc1nn2c(=O)c(C(=O)NC3CC3)c(O)n(CC(C)C)c2c1/C=C/C(=O)N1CCC(F)(F)C1.
What is the InChIKey of N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is IJPFPFYUBHOPBN-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H27F2N5O4/c1-12(2)10-28-19-15(6-7-16(30)27-9-8-22(23,24)11-27)13(3)26-29(19)21(33)17(20(28)32)18(31)25-14-4-5-14/h6-7,12,14,32H,4-5,8-11H2,1-3H3,(H,25,31)/b7-6+.
What are the key properties of N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 463.49 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 156890760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).