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

C26H34F2N6O4 — CID 156890552

IUPACN-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-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)N1CCN(C2CC(F)(F)C2)CC1
InChIInChI=1S/C26H34F2N6O4/c1-15(2)14-33-23-19(6-7-20(35)32-10-8-31(9-11-32)18-12-26(27,28)13-18)16(3)30-34(23)25(38)21(24(33)37)22(36)29-17-4-5-17/h6-7,15,17-18,37H,4-5,8-14H2,1-3H3,(H,29,36)/b7-6+
InChIKeyRXSDJZVLEVGMKV-VOTSOKGWSA-N
MW532.59 g/mol
LogP2.01
Rot. Bonds7

About N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-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-[4-(3,3-difluorocyclobutyl)piperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 156890552) has the molecular formula C26H34F2N6O4 and a molecular weight of 532.59 g/mol. Its IUPAC name is N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-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-[4-(3,3-difluorocyclobutyl)piperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID156890552
Molecular FormulaC26H34F2N6O4
Molecular Weight532.59 g/mol
Exact Mass532.26
IUPAC NameN-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-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)N1CCN(C2CC(F)(F)C2)CC1
InChIInChI=1S/C26H34F2N6O4/c1-15(2)14-33-23-19(6-7-20(35)32-10-8-31(9-11-32)18-12-26(27,28)13-18)16(3)30-34(23)25(38)21(24(33)37)22(36)29-17-4-5-17/h6-7,15,17-18,37H,4-5,8-14H2,1-3H3,(H,29,36)/b7-6+
InChIKeyRXSDJZVLEVGMKV-VOTSOKGWSA-N
XLogP2.01
TPSA112.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 52.01
H-Bond Donors ≤ 52
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-[4-(3,3-difluorocyclobutyl)piperazin-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-[4-(3,3-difluorocyclobutyl)piperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 156890552) is N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-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-[4-(3,3-difluorocyclobutyl)piperazin-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-[4-(3,3-difluorocyclobutyl)piperazin-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)N1CCN(C2CC(F)(F)C2)CC1.
What is the InChIKey of N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is RXSDJZVLEVGMKV-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H34F2N6O4/c1-15(2)14-33-23-19(6-7-20(35)32-10-8-31(9-11-32)18-12-26(27,28)13-18)16(3)30-34(23)25(38)21(24(33)37)22(36)29-17-4-5-17/h6-7,15,17-18,37H,4-5,8-14H2,1-3H3,(H,29,36)/b7-6+.
What are the key properties of N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-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-[4-(3,3-difluorocyclobutyl)piperazin-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 532.59 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-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 156890552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).