3-fluoro-5-N-[(4-fluoro-3-morpholin-4-ylphenyl)methyl]-7-N-[5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C31H30F2N6O4 — CID 59462493

About 3-fluoro-5-N-[(4-fluoro-3-morpholin-4-ylphenyl)methyl]-7-N-[5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

3-fluoro-5-N-[(4-fluoro-3-morpholin-4-ylphenyl)methyl]-7-N-[5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462493) has the molecular formula C31H30F2N6O4 and a molecular weight of 588.62 g/mol. Its IUPAC name is 3-fluoro-5-N-[(4-fluoro-3-morpholin-4-ylphenyl)methyl]-7-N-[5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 3-fluoro-5-N-[(4-fluoro-3-morpholin-4-ylphenyl)methyl]-7-N-[5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 59462493
• Molecular Formula: C31H30F2N6O4
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.23
• IUPAC Name: 3-fluoro-5-N-[(4-fluoro-3-morpholin-4-ylphenyl)methyl]-7-N-[5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: C=C(O)c1ccc2c(c1C)CCC2NC(=O)c1cc(C(=O)NCc2ccc(F)c(N3CCOCC3)c2)nc2c(F)cnn12
• InChI: InChI=1S/C31H30F2N6O4/c1-17-20(18(2)40)4-5-22-21(17)6-8-25(22)37-31(42)28-14-26(36-29-24(33)16-35-39(28)29)30(41)34-15-19-3-7-23(32)27(13-19)38-9-11-43-12-10-38/h3-5,7,13-14,16,25,40H,2,6,8-12,15H2,1H3,(H,34,41)(H,37,42)
• InChIKey: KGYKWBXUVGYLGJ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 121.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-N-[(4-fluoro-3-morpholin-4-ylphenyl)methyl]-7-N-[5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 3-fluoro-5-N-[(4-fluoro-3-morpholin-4-ylphenyl)methyl]-7-N-[5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462493) is 3-fluoro-5-N-[(4-fluoro-3-morpholin-4-ylphenyl)methyl]-7-N-[5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 3-fluoro-5-N-[(4-fluoro-3-morpholin-4-ylphenyl)methyl]-7-N-[5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 3-fluoro-5-N-[(4-fluoro-3-morpholin-4-ylphenyl)methyl]-7-N-[5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is C=C(O)c1ccc2c(c1C)CCC2NC(=O)c1cc(C(=O)NCc2ccc(F)c(N3CCOCC3)c2)nc2c(F)cnn12.

What is the InChIKey of 3-fluoro-5-N-[(4-fluoro-3-morpholin-4-ylphenyl)methyl]-7-N-[5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is KGYKWBXUVGYLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N6O4/c1-17-20(18(2)40)4-5-22-21(17)6-8-25(22)37-31(42)28-14-26(36-29-24(33)16-35-39(28)29)30(41)34-15-19-3-7-23(32)27(13-19)38-9-11-43-12-10-38/h3-5,7,13-14,16,25,40H,2,6,8-12,15H2,1H3,(H,34,41)(H,37,42).

What are the key properties of 3-fluoro-5-N-[(4-fluoro-3-morpholin-4-ylphenyl)methyl]-7-N-[5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

3-fluoro-5-N-[(4-fluoro-3-morpholin-4-ylphenyl)methyl]-7-N-[5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 588.62 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-N-[(4-fluoro-3-morpholin-4-ylphenyl)methyl]-7-N-[5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59462493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).