2-amino-6-fluoro-N-[4-(6-fluoro-2-methylpiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H33F2N7O — CID 130280076

IUPAC2-amino-6-fluoro-N-[4-(6-fluoro-2-methylpiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1NC(F)CCC1C1CCNCC1NC(=O)C1C(N)NN2CC(F)CNC12
InChIInChI=1S/C18H33F2N7O/c1-9-11(2-3-14(20)24-9)12-4-5-22-7-13(12)25-18(28)15-16(21)26-27-8-10(19)6-23-17(15)27/h9-17,22-24,26H,2-8,21H2,1H3,(H,25,28)
InChIKeyZXPFXNMVPKECEM-UHFFFAOYSA-N
MW401.51 g/mol
LogP-1.25
Rot. Bonds3

About 2-amino-6-fluoro-N-[4-(6-fluoro-2-methylpiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-6-fluoro-N-[4-(6-fluoro-2-methylpiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 130280076) has the molecular formula C18H33F2N7O and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[4-(6-fluoro-2-methylpiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-[4-(6-fluoro-2-methylpiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID130280076
Molecular FormulaC18H33F2N7O
Molecular Weight401.51 g/mol
Exact Mass401.27
IUPAC Name2-amino-6-fluoro-N-[4-(6-fluoro-2-methylpiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1NC(F)CCC1C1CCNCC1NC(=O)C1C(N)NN2CC(F)CNC12
InChIInChI=1S/C18H33F2N7O/c1-9-11(2-3-14(20)24-9)12-4-5-22-7-13(12)25-18(28)15-16(21)26-27-8-10(19)6-23-17(15)27/h9-17,22-24,26H,2-8,21H2,1H3,(H,25,28)
InChIKeyZXPFXNMVPKECEM-UHFFFAOYSA-N
XLogP-1.25
TPSA106.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 5-1.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-amino-6-fluoro-N-[4-(6-fluoro-2-methylpiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[4-(6-fluoro-2-methylpiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-6-fluoro-N-[4-(6-fluoro-2-methylpiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 130280076) is 2-amino-6-fluoro-N-[4-(6-fluoro-2-methylpiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-6-fluoro-N-[4-(6-fluoro-2-methylpiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-6-fluoro-N-[4-(6-fluoro-2-methylpiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1NC(F)CCC1C1CCNCC1NC(=O)C1C(N)NN2CC(F)CNC12.
What is the InChIKey of 2-amino-6-fluoro-N-[4-(6-fluoro-2-methylpiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZXPFXNMVPKECEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F2N7O/c1-9-11(2-3-14(20)24-9)12-4-5-22-7-13(12)25-18(28)15-16(21)26-27-8-10(19)6-23-17(15)27/h9-17,22-24,26H,2-8,21H2,1H3,(H,25,28).
What are the key properties of 2-amino-6-fluoro-N-[4-(6-fluoro-2-methylpiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-fluoro-N-[4-(6-fluoro-2-methylpiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 401.51 g/mol, XLogP of -1.25, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[4-(6-fluoro-2-methylpiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 130280076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).