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

C27H26ClFN4O3 — CID 153468090

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

3-(4-chloro-2-fluoro-3-methoxyphenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 153468090) has the molecular formula C27H26ClFN4O3 and a molecular weight of 508.98 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoro-3-methoxyphenyl)-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-(4-chloro-2-fluoro-3-methoxyphenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 153468090
• Molecular Formula: C27H26ClFN4O3
• Molecular Weight: 508.98 g/mol
• Exact Mass: 508.17
• IUPAC Name: 3-(4-chloro-2-fluoro-3-methoxyphenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1c(Cl)ccc(-c2c(C)nn3c(C(C)C)c(C(=O)N[C@H]4CCOc5ccccc54)cnc23)c1F
• InChI: InChI=1S/C27H26ClFN4O3/c1-14(2)24-18(27(34)31-20-11-12-36-21-8-6-5-7-16(20)21)13-30-26-22(15(3)32-33(24)26)17-9-10-19(28)25(35-4)23(17)29/h5-10,13-14,20H,11-12H2,1-4H3,(H,31,34)/t20-/m0/s1
• InChIKey: CWBBZJNMVLVBGG-FQEVSTJZSA-N
• XLogP: 5.88
• TPSA: 77.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.98
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluoro-3-methoxyphenyl)-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-(4-chloro-2-fluoro-3-methoxyphenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 153468090) is 3-(4-chloro-2-fluoro-3-methoxyphenyl)-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-(4-chloro-2-fluoro-3-methoxyphenyl)-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-(4-chloro-2-fluoro-3-methoxyphenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide is COc1c(Cl)ccc(-c2c(C)nn3c(C(C)C)c(C(=O)N[C@H]4CCOc5ccccc54)cnc23)c1F.

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

The InChIKey is CWBBZJNMVLVBGG-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26ClFN4O3/c1-14(2)24-18(27(34)31-20-11-12-36-21-8-6-5-7-16(20)21)13-30-26-22(15(3)32-33(24)26)17-9-10-19(28)25(35-4)23(17)29/h5-10,13-14,20H,11-12H2,1-4H3,(H,31,34)/t20-/m0/s1.

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

3-(4-chloro-2-fluoro-3-methoxyphenyl)-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 508.98 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-2-fluoro-3-methoxyphenyl)-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 153468090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).