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

C26H23ClF2N4O2 — CID 153468060

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

3-(3-chloro-2,6-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 153468060) has the molecular formula C26H23ClF2N4O2 and a molecular weight of 496.95 g/mol. Its IUPAC name is 3-(3-chloro-2,6-difluorophenyl)-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-chloro-2,6-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 153468060
• Molecular Formula: C26H23ClF2N4O2
• Molecular Weight: 496.95 g/mol
• Exact Mass: 496.15
• IUPAC Name: 3-(3-chloro-2,6-difluorophenyl)-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-c1c(F)ccc(Cl)c1F
• InChI: InChI=1S/C26H23ClF2N4O2/c1-13(2)24-16(26(34)31-19-10-11-35-20-7-5-4-6-15(19)20)12-30-25-21(14(3)32-33(24)25)22-18(28)9-8-17(27)23(22)29/h4-9,12-13,19H,10-11H2,1-3H3,(H,31,34)/t19-/m0/s1
• InChIKey: QHYLTFICJKFELG-IBGZPJMESA-N
• XLogP: 6.01
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.95
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,6-difluorophenyl)-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-chloro-2,6-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 153468060) is 3-(3-chloro-2,6-difluorophenyl)-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-chloro-2,6-difluorophenyl)-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-chloro-2,6-difluorophenyl)-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-c1c(F)ccc(Cl)c1F.

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

The InChIKey is QHYLTFICJKFELG-IBGZPJMESA-N. The full InChI is InChI=1S/C26H23ClF2N4O2/c1-13(2)24-16(26(34)31-19-10-11-35-20-7-5-4-6-15(19)20)12-30-25-21(14(3)32-33(24)25)22-18(28)9-8-17(27)23(22)29/h4-9,12-13,19H,10-11H2,1-3H3,(H,31,34)/t19-/m0/s1.

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

3-(3-chloro-2,6-difluorophenyl)-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 496.95 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2,6-difluorophenyl)-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 153468060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).