3-(3,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide

C26H23Cl2FN4O2 — CID 153468101

About 3-(3,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide

3-(3,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 153468101) has the molecular formula C26H23Cl2FN4O2 and a molecular weight of 513.40 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 3-(3,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 153468101
• Molecular Formula: C26H23Cl2FN4O2
• Molecular Weight: 513.40 g/mol
• Exact Mass: 512.12
• IUPAC Name: 3-(3,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: Cc1nn2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)cnc2c1-c1cc(Cl)c(F)c(Cl)c1
• InChI: InChI=1S/C26H23Cl2FN4O2/c1-13(2)24-17(26(34)31-20-8-9-35-21-7-5-4-6-16(20)21)12-30-25-22(14(3)32-33(24)25)15-10-18(27)23(29)19(28)11-15/h4-7,10-13,20H,8-9H2,1-3H3,(H,31,34)/t20-/m0/s1
• InChIKey: IPIJZJYJHABJLR-FQEVSTJZSA-N
• XLogP: 6.53
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.40
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 3-(3,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 153468101) is 3-(3,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 3-(3,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 3-(3,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide is Cc1nn2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)cnc2c1-c1cc(Cl)c(F)c(Cl)c1.

What is the InChIKey of 3-(3,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is IPIJZJYJHABJLR-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H23Cl2FN4O2/c1-13(2)24-17(26(34)31-20-8-9-35-21-7-5-4-6-16(20)21)12-30-25-22(14(3)32-33(24)25)15-10-18(27)23(29)19(28)11-15/h4-7,10-13,20H,8-9H2,1-3H3,(H,31,34)/t20-/m0/s1.

What are the key properties of 3-(3,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?

3-(3,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 513.40 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 153468101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).