2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-(trifluoromethyl)pyridin-4-amine

C₃₄H₃₁Cl₂F₆N₉O₅ — CID 159425000

About 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-(trifluoromethyl)pyridin-4-amine

2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-(trifluoromethyl)pyridin-4-amine (PubChem CID 159425000) has the molecular formula C₃₄H₃₁Cl₂F₆N₉O₅ and a molecular weight of 830.57 g/mol. Its IUPAC name is 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

• Compound Name: 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-(trifluoromethyl)pyridin-4-amine
• PubChem CID: 159425000
• Molecular Formula: C₃₄H₃₁Cl₂F₆N₉O₅
• Molecular Weight: 830.57 g/mol
• Exact Mass: 829.17
• IUPAC Name: 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-(trifluoromethyl)pyridin-4-amine
• SMILES: CO[C@@H](C)c1c(C(=O)O)cnc2cc(Cl)nn12.CO[C@@H](C)c1c(CC(=O)Cc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12.Nc1ccnc(C(F)(F)F)c1
• InChI: InChI=1S/C18H16ClF3N4O2.C10H10ClN3O3.C6H5F3N2/c1-10(28-2)17-12(9-24-16-8-15(19)25-26(16)17)7-13(27)5-11-3-4-23-14(6-11)18(20,21)22;1-5(17-2)9-6(10(15)16)4-12-8-3-7(11)13-14(8)9;7-6(8,9)5-3-4(10)1-2-11-5/h3-4,6,8-10H,5,7H2,1-2H3;3-5H,1-2H3,(H,15,16);1-3H,(H2,10,11)/t10-;5-;/m00./s1
• InChIKey: LQFWKZIWOJRIRZ-LQDNOSPQSA-N
• XLogP: 7.33
• TPSA: 185.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.57
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-(trifluoromethyl)pyridin-4-amine?

The IUPAC name of 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-(trifluoromethyl)pyridin-4-amine (CID 159425000) is 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-(trifluoromethyl)pyridin-4-amine.

What is the SMILES notation for 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-(trifluoromethyl)pyridin-4-amine?

The canonical SMILES for 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-(trifluoromethyl)pyridin-4-amine is CO[C@@H](C)c1c(C(=O)O)cnc2cc(Cl)nn12.CO[C@@H](C)c1c(CC(=O)Cc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12.Nc1ccnc(C(F)(F)F)c1.

What is the InChIKey of 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-(trifluoromethyl)pyridin-4-amine?

The InChIKey is LQFWKZIWOJRIRZ-LQDNOSPQSA-N. The full InChI is InChI=1S/C18H16ClF3N4O2.C10H10ClN3O3.C6H5F3N2/c1-10(28-2)17-12(9-24-16-8-15(19)25-26(16)17)7-13(27)5-11-3-4-23-14(6-11)18(20,21)22;1-5(17-2)9-6(10(15)16)4-12-8-3-7(11)13-14(8)9;7-6(8,9)5-3-4(10)1-2-11-5/h3-4,6,8-10H,5,7H2,1-2H3;3-5H,1-2H3,(H,15,16);1-3H,(H2,10,11)/t10-;5-;/m00./s1.

What are the key properties of 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-(trifluoromethyl)pyridin-4-amine?

2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 830.57 g/mol, XLogP of 7.33, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 159425000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159425000 — identifiers, structure, computed properties (public domain)

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