N-[4-[1-[(3S)-1-[4-(4-tert-butylphenoxy)-3-fluorobenzoyl]pyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C38H37FN8O3 — CID 166354584

About N-[4-[1-[(3S)-1-[4-(4-tert-butylphenoxy)-3-fluorobenzoyl]pyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[1-[(3S)-1-[4-(4-tert-butylphenoxy)-3-fluorobenzoyl]pyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166354584) has the molecular formula C38H37FN8O3 and a molecular weight of 672.77 g/mol. Its IUPAC name is N-[4-[1-[(3S)-1-[4-(4-tert-butylphenoxy)-3-fluorobenzoyl]pyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-[(3S)-1-[4-(4-tert-butylphenoxy)-3-fluorobenzoyl]pyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 166354584
• Molecular Formula: C38H37FN8O3
• Molecular Weight: 672.77 g/mol
• Exact Mass: 672.30
• IUPAC Name: N-[4-[1-[(3S)-1-[4-(4-tert-butylphenoxy)-3-fluorobenzoyl]pyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn([C@H]5CCN(C(=O)c6ccc(Oc7ccc(C(C)(C)C)cc7)c(F)c6)C5)nn4)cc3)c2n1
• InChI: InChI=1S/C38H37FN8O3/c1-23-18-24(2)47-35(41-23)31(20-40-47)36(48)42-28-11-6-25(7-12-28)33-22-46(44-43-33)29-16-17-45(21-29)37(49)26-8-15-34(32(39)19-26)50-30-13-9-27(10-14-30)38(3,4)5/h6-15,18-20,22,29H,16-17,21H2,1-5H3,(H,42,48)/t29-/m0/s1
• InChIKey: UAZFATVDDJEBKX-LJAQVGFWSA-N
• XLogP: 7.17
• TPSA: 119.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.77
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[(3S)-1-[4-(4-tert-butylphenoxy)-3-fluorobenzoyl]pyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[4-[1-[(3S)-1-[4-(4-tert-butylphenoxy)-3-fluorobenzoyl]pyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166354584) is N-[4-[1-[(3S)-1-[4-(4-tert-butylphenoxy)-3-fluorobenzoyl]pyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[4-[1-[(3S)-1-[4-(4-tert-butylphenoxy)-3-fluorobenzoyl]pyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[4-[1-[(3S)-1-[4-(4-tert-butylphenoxy)-3-fluorobenzoyl]pyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn([C@H]5CCN(C(=O)c6ccc(Oc7ccc(C(C)(C)C)cc7)c(F)c6)C5)nn4)cc3)c2n1.

What is the InChIKey of N-[4-[1-[(3S)-1-[4-(4-tert-butylphenoxy)-3-fluorobenzoyl]pyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is UAZFATVDDJEBKX-LJAQVGFWSA-N. The full InChI is InChI=1S/C38H37FN8O3/c1-23-18-24(2)47-35(41-23)31(20-40-47)36(48)42-28-11-6-25(7-12-28)33-22-46(44-43-33)29-16-17-45(21-29)37(49)26-8-15-34(32(39)19-26)50-30-13-9-27(10-14-30)38(3,4)5/h6-15,18-20,22,29H,16-17,21H2,1-5H3,(H,42,48)/t29-/m0/s1.

What are the key properties of N-[4-[1-[(3S)-1-[4-(4-tert-butylphenoxy)-3-fluorobenzoyl]pyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[4-[1-[(3S)-1-[4-(4-tert-butylphenoxy)-3-fluorobenzoyl]pyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 672.77 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[(3S)-1-[4-(4-tert-butylphenoxy)-3-fluorobenzoyl]pyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166354584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).