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

C22H28F2N6O4 — CID 156890565

IUPACN-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-(methylamino)-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCNc1nn2c(=O)c(C(=O)NC3CC3)c(O)n(CC(C)C)c2c1/C=C/C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C22H28F2N6O4/c1-12(2)10-29-19-14(6-7-15(31)28-9-8-22(23,24)11-28)17(25-3)27-30(19)21(34)16(20(29)33)18(32)26-13-4-5-13/h6-7,12-13,33H,4-5,8-11H2,1-3H3,(H,25,27)(H,26,32)/b7-6+
InChIKeyCPXMNCGEHFJJMH-VOTSOKGWSA-N
MW478.50 g/mol
LogP1.67
Rot. Bonds7

About N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-(methylamino)-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-(methylamino)-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 156890565) has the molecular formula C22H28F2N6O4 and a molecular weight of 478.50 g/mol. Its IUPAC name is N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-(methylamino)-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-(methylamino)-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID156890565
Molecular FormulaC22H28F2N6O4
Molecular Weight478.50 g/mol
Exact Mass478.21
IUPAC NameN-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-(methylamino)-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCNc1nn2c(=O)c(C(=O)NC3CC3)c(O)n(CC(C)C)c2c1/C=C/C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C22H28F2N6O4/c1-12(2)10-29-19-14(6-7-15(31)28-9-8-22(23,24)11-28)17(25-3)27-30(19)21(34)16(20(29)33)18(32)26-13-4-5-13/h6-7,12-13,33H,4-5,8-11H2,1-3H3,(H,25,27)(H,26,32)/b7-6+
InChIKeyCPXMNCGEHFJJMH-VOTSOKGWSA-N
XLogP1.67
TPSA120.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(methylamino)-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-(methylamino)-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 156890565) is N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-(methylamino)-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-(methylamino)-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-(methylamino)-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide is CNc1nn2c(=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-(methylamino)-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is CPXMNCGEHFJJMH-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H28F2N6O4/c1-12(2)10-29-19-14(6-7-15(31)28-9-8-22(23,24)11-28)17(25-3)27-30(19)21(34)16(20(29)33)18(32)26-13-4-5-13/h6-7,12-13,33H,4-5,8-11H2,1-3H3,(H,25,27)(H,26,32)/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-(methylamino)-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-(methylamino)-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 478.50 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-(methylamino)-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 156890565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).