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

C18H34FN7O2 — CID 140643736

IUPAC2-amino-6-fluoro-N-[4-(4-methoxypiperidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOC1CCN(C2CCNCC2NC(=O)C2C(N)NN3CC(F)CNC23)CC1
InChIInChI=1S/C18H34FN7O2/c1-28-12-3-6-25(7-4-12)14-2-5-21-9-13(14)23-18(27)15-16(20)24-26-10-11(19)8-22-17(15)26/h11-17,21-22,24H,2-10,20H2,1H3,(H,23,27)
InChIKeyLACOCKMSKIKZIS-UHFFFAOYSA-N
MW399.52 g/mol
LogP-2.07
Rot. Bonds4

About 2-amino-6-fluoro-N-[4-(4-methoxypiperidin-1-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-(4-methoxypiperidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140643736) has the molecular formula C18H34FN7O2 and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[4-(4-methoxypiperidin-1-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-(4-methoxypiperidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID140643736
Molecular FormulaC18H34FN7O2
Molecular Weight399.52 g/mol
Exact Mass399.28
IUPAC Name2-amino-6-fluoro-N-[4-(4-methoxypiperidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOC1CCN(C2CCNCC2NC(=O)C2C(N)NN3CC(F)CNC23)CC1
InChIInChI=1S/C18H34FN7O2/c1-28-12-3-6-25(7-4-12)14-2-5-21-9-13(14)23-18(27)15-16(20)24-26-10-11(19)8-22-17(15)26/h11-17,21-22,24H,2-10,20H2,1H3,(H,23,27)
InChIKeyLACOCKMSKIKZIS-UHFFFAOYSA-N
XLogP-2.07
TPSA106.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 5-2.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-amino-6-fluoro-N-[4-(4-methoxypiperidin-1-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-(4-methoxypiperidin-1-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-(4-methoxypiperidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140643736) is 2-amino-6-fluoro-N-[4-(4-methoxypiperidin-1-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-(4-methoxypiperidin-1-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-(4-methoxypiperidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COC1CCN(C2CCNCC2NC(=O)C2C(N)NN3CC(F)CNC23)CC1.
What is the InChIKey of 2-amino-6-fluoro-N-[4-(4-methoxypiperidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LACOCKMSKIKZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34FN7O2/c1-28-12-3-6-25(7-4-12)14-2-5-21-9-13(14)23-18(27)15-16(20)24-26-10-11(19)8-22-17(15)26/h11-17,21-22,24H,2-10,20H2,1H3,(H,23,27).
What are the key properties of 2-amino-6-fluoro-N-[4-(4-methoxypiperidin-1-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-(4-methoxypiperidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 399.52 g/mol, XLogP of -2.07, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[4-(4-methoxypiperidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140643736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).