2-amino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H31F2N9O2 — CID 90199659

About 2-amino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90199659) has the molecular formula C26H31F2N9O2 and a molecular weight of 539.59 g/mol. Its IUPAC name is 2-amino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 90199659
• Molecular Formula: C26H31F2N9O2
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.26
• IUPAC Name: 2-amino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCC(N3CCC3)CC2)CC1
• InChI: InChI=1S/C26H31F2N9O2/c27-17-12-31-24-21(23(29)33-37(24)15-17)25(38)32-20-14-30-13-19(28)22(20)35-8-2-16(3-9-35)26(39)36-10-4-18(5-11-36)34-6-1-7-34/h12-16,18H,1-11H2,(H2,29,33)(H,32,38)
• InChIKey: XEXGSXGTVNHXIJ-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 124.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90199659) is 2-amino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCC(N3CCC3)CC2)CC1.

What is the InChIKey of 2-amino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is XEXGSXGTVNHXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N9O2/c27-17-12-31-24-21(23(29)33-37(24)15-17)25(38)32-20-14-30-13-19(28)22(20)35-8-2-16(3-9-35)26(39)36-10-4-18(5-11-36)34-6-1-7-34/h12-16,18H,1-11H2,(H2,29,33)(H,32,38).

What are the key properties of 2-amino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 539.59 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90199659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).