2-amino-5-deuterio-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl](313C)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H29F2N9O3 — CID 118137342

About 2-amino-5-deuterio-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl](313C)pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-5-deuterio-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl](313C)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118137342) has the molecular formula C25H29F2N9O3 and a molecular weight of 543.56 g/mol. Its IUPAC name is 2-amino-5-deuterio-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl](313C)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-5-deuterio-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl](313C)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118137342
• Molecular Formula: C25H29F2N9O3
• Molecular Weight: 543.56 g/mol
• Exact Mass: 543.25
• IUPAC Name: 2-amino-5-deuterio-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl](313C)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: [2H]c1nc2c(C(=O)Nc3cncc(F)c3N3CCC(C(=O)N4CCN(C5COC5)CC4)CC3)[13c](N)nn2cc1F
• InChI: InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37)/i9D,22+1
• InChIKey: QAYHKBLKSXWOEO-IFOAJDHKSA-N
• XLogP: 1.00
• TPSA: 134.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.56
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-deuterio-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl](313C)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-5-deuterio-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl](313C)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118137342) is 2-amino-5-deuterio-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl](313C)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-5-deuterio-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl](313C)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-5-deuterio-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl](313C)pyrazolo[1,5-a]pyrimidine-3-carboxamide is [2H]c1nc2c(C(=O)Nc3cncc(F)c3N3CCC(C(=O)N4CCN(C5COC5)CC4)CC3)[13c](N)nn2cc1F.

What is the InChIKey of 2-amino-5-deuterio-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl](313C)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is QAYHKBLKSXWOEO-IFOAJDHKSA-N. The full InChI is InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37)/i9D,22+1.

What are the key properties of 2-amino-5-deuterio-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl](313C)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-5-deuterio-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl](313C)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 543.56 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-deuterio-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl](313C)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118137342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).