N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H19F4N5O4 — CID 121361753

About N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121361753) has the molecular formula C23H19F4N5O4 and a molecular weight of 505.43 g/mol. Its IUPAC name is N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 121361753
• Molecular Formula: C23H19F4N5O4
• Molecular Weight: 505.43 g/mol
• Exact Mass: 505.14
• IUPAC Name: N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: COC[C@@H](NC(=O)c1cnn2ccc(-c3ccncc3OC)nc12)c1ccc(OC(F)(F)F)c(F)c1
• InChI: InChI=1S/C23H19F4N5O4/c1-34-12-18(13-3-4-19(16(24)9-13)36-23(25,26)27)31-22(33)15-10-29-32-8-6-17(30-21(15)32)14-5-7-28-11-20(14)35-2/h3-11,18H,12H2,1-2H3,(H,31,33)/t18-/m1/s1
• InChIKey: GNBDXVZNJMZHEK-GOSISDBHSA-N
• XLogP: 3.96
• TPSA: 99.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.43
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121361753) is N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COC[C@@H](NC(=O)c1cnn2ccc(-c3ccncc3OC)nc12)c1ccc(OC(F)(F)F)c(F)c1.

What is the InChIKey of N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is GNBDXVZNJMZHEK-GOSISDBHSA-N. The full InChI is InChI=1S/C23H19F4N5O4/c1-34-12-18(13-3-4-19(16(24)9-13)36-23(25,26)27)31-22(33)15-10-29-32-8-6-17(30-21(15)32)14-5-7-28-11-20(14)35-2/h3-11,18H,12H2,1-2H3,(H,31,33)/t18-/m1/s1.

What are the key properties of N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 505.43 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121361753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).