2-amino-6-fluoro-N-[4-(2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H39FN8O2 — CID 140644016

IUPAC2-amino-6-fluoro-N-[4-(2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CC2(CCC1=O)CCN(C1CCNCC1NC(=O)C1C(N)NN3CC(F)CNC13)CC2
InChIInChI=1S/C22H39FN8O2/c1-29-13-22(4-2-17(29)32)5-8-30(9-6-22)16-3-7-25-11-15(16)27-21(33)18-19(24)28-31-12-14(23)10-26-20(18)31/h14-16,18-20,25-26,28H,2-13,24H2,1H3,(H,27,33)
InChIKeyXBUCIMZQAQBJCC-UHFFFAOYSA-N
MW466.61 g/mol
LogP-1.84
Rot. Bonds3

About 2-amino-6-fluoro-N-[4-(2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-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-(2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140644016) has the molecular formula C22H39FN8O2 and a molecular weight of 466.61 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[4-(2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-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-(2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID140644016
Molecular FormulaC22H39FN8O2
Molecular Weight466.61 g/mol
Exact Mass466.32
IUPAC Name2-amino-6-fluoro-N-[4-(2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CC2(CCC1=O)CCN(C1CCNCC1NC(=O)C1C(N)NN3CC(F)CNC13)CC2
InChIInChI=1S/C22H39FN8O2/c1-29-13-22(4-2-17(29)32)5-8-30(9-6-22)16-3-7-25-11-15(16)27-21(33)18-19(24)28-31-12-14(23)10-26-20(18)31/h14-16,18-20,25-26,28H,2-13,24H2,1H3,(H,27,33)
InChIKeyXBUCIMZQAQBJCC-UHFFFAOYSA-N
XLogP-1.84
TPSA118.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 5-1.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-amino-6-fluoro-N-[4-(2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-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-(2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-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-(2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140644016) is 2-amino-6-fluoro-N-[4-(2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-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-(2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-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-(2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CC2(CCC1=O)CCN(C1CCNCC1NC(=O)C1C(N)NN3CC(F)CNC13)CC2.
What is the InChIKey of 2-amino-6-fluoro-N-[4-(2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XBUCIMZQAQBJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39FN8O2/c1-29-13-22(4-2-17(29)32)5-8-30(9-6-22)16-3-7-25-11-15(16)27-21(33)18-19(24)28-31-12-14(23)10-26-20(18)31/h14-16,18-20,25-26,28H,2-13,24H2,1H3,(H,27,33).
What are the key properties of 2-amino-6-fluoro-N-[4-(2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-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-(2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 466.61 g/mol, XLogP of -1.84, 3 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-(2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140644016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).