5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C24H23ClFN7O4 — CID 12001884

IUPAC5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESO=C1NC(=O)C2(CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(Cl)c4)nc4ccnn34)CC2)N1
InChIInChI=1S/C24H23ClFN7O4/c25-15-9-14(1-2-16(15)26)12-27-20(34)17-10-18(33-19(30-17)5-8-29-33)21(35)28-11-13-3-6-24(7-4-13)22(36)31-23(37)32-24/h1-2,5,8-10,13H,3-4,6-7,11-12H2,(H,27,34)(H,28,35)(H2,31,32,36,37)
InChIKeyGWPXEJGOODPPGM-UHFFFAOYSA-N
MW527.94 g/mol
LogP1.95
Rot. Bonds6

About 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 12001884) has the molecular formula C24H23ClFN7O4 and a molecular weight of 527.94 g/mol. Its IUPAC name is 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID12001884
Molecular FormulaC24H23ClFN7O4
Molecular Weight527.94 g/mol
Exact Mass527.15
IUPAC Name5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESO=C1NC(=O)C2(CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(Cl)c4)nc4ccnn34)CC2)N1
InChIInChI=1S/C24H23ClFN7O4/c25-15-9-14(1-2-16(15)26)12-27-20(34)17-10-18(33-19(30-17)5-8-29-33)21(35)28-11-13-3-6-24(7-4-13)22(36)31-23(37)32-24/h1-2,5,8-10,13H,3-4,6-7,11-12H2,(H,27,34)(H,28,35)(H2,31,32,36,37)
InChIKeyGWPXEJGOODPPGM-UHFFFAOYSA-N
XLogP1.95
TPSA146.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.94
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

MMP Inhibitor, 6
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Frequently Asked Questions

What is the IUPAC name of 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 12001884) is 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is O=C1NC(=O)C2(CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(Cl)c4)nc4ccnn34)CC2)N1.
What is the InChIKey of 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is GWPXEJGOODPPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7O4/c25-15-9-14(1-2-16(15)26)12-27-20(34)17-10-18(33-19(30-17)5-8-29-33)21(35)28-11-13-3-6-24(7-4-13)22(36)31-23(37)32-24/h1-2,5,8-10,13H,3-4,6-7,11-12H2,(H,27,34)(H,28,35)(H2,31,32,36,37).
What are the key properties of 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 527.94 g/mol, XLogP of 1.95, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 12001884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).