2-amino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H27ClFN9O2 — CID 90199041

About 2-amino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90199041) has the molecular formula C24H27ClFN9O2 and a molecular weight of 527.99 g/mol. Its IUPAC name is 2-amino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 90199041
• Molecular Formula: C24H27ClFN9O2
• Molecular Weight: 527.99 g/mol
• Exact Mass: 527.20
• IUPAC Name: 2-amino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(Cl)c1N1CCC(C(=O)N2CCN3CCC2C3)CC1
• InChI: InChI=1S/C24H27ClFN9O2/c25-17-10-28-11-18(30-23(36)19-21(27)31-35-12-15(26)9-29-22(19)35)20(17)33-5-1-14(2-6-33)24(37)34-8-7-32-4-3-16(34)13-32/h9-12,14,16H,1-8,13H2,(H2,27,31)(H,30,36)
• InChIKey: ZDIBZHHXDAGSEO-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 124.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.99
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90199041) is 2-amino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(Cl)c1N1CCC(C(=O)N2CCN3CCC2C3)CC1.

What is the InChIKey of 2-amino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ZDIBZHHXDAGSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN9O2/c25-17-10-28-11-18(30-23(36)19-21(27)31-35-12-15(26)9-29-22(19)35)20(17)33-5-1-14(2-6-33)24(37)34-8-7-32-4-3-16(34)13-32/h9-12,14,16H,1-8,13H2,(H2,27,31)(H,30,36).

What are the key properties of 2-amino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 527.99 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90199041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).