2-amino-N-[4-[4-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H41F2N9O2 — CID 140644191

About 2-amino-N-[4-[4-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[4-[4-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140644191) has the molecular formula C24H41F2N9O2 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-amino-N-[4-[4-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[4-[4-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 140644191
• Molecular Formula: C24H41F2N9O2
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.34
• IUPAC Name: 2-amino-N-[4-[4-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: NC1NN2CC(F)CNC2C1C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CC3CCC(C2)N3)CC1
• InChI: InChI=1S/C24H41F2N9O2/c25-14-7-29-22-19(21(27)32-35(22)10-14)23(36)31-18-9-28-8-17(26)20(18)33-5-3-13(4-6-33)24(37)34-11-15-1-2-16(12-34)30-15/h13-22,28-30,32H,1-12,27H2,(H,31,36)
• InChIKey: VTNCPAREXTZJKZ-UHFFFAOYSA-N
• XLogP: -2.56
• TPSA: 130.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[4-[4-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140644191) is 2-amino-N-[4-[4-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[4-[4-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[4-[4-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is NC1NN2CC(F)CNC2C1C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CC3CCC(C2)N3)CC1.

What is the InChIKey of 2-amino-N-[4-[4-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is VTNCPAREXTZJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41F2N9O2/c25-14-7-29-22-19(21(27)32-35(22)10-14)23(36)31-18-9-28-8-17(26)20(18)33-5-3-13(4-6-33)24(37)34-11-15-1-2-16(12-34)30-15/h13-22,28-30,32H,1-12,27H2,(H,31,36).

What are the key properties of 2-amino-N-[4-[4-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[4-[4-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 525.65 g/mol, XLogP of -2.56, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[4-[4-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140644191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).