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

C16H28F4N8O — CID 130280102

IUPAC2-amino-6-fluoro-N-[4-[2-(trifluoromethyl)imidazolidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC1NN2CC(F)CNC2C1C(=O)NC1CNCCC1N1CCNC1C(F)(F)F
InChIInChI=1S/C16H28F4N8O/c17-8-5-24-13-11(12(21)26-28(13)7-8)14(29)25-9-6-22-2-1-10(9)27-4-3-23-15(27)16(18,19)20/h8-13,15,22-24,26H,1-7,21H2,(H,25,29)
InChIKeyIOWDMECOMDQROX-UHFFFAOYSA-N
MW424.45 g/mol
LogP-2.38
Rot. Bonds3

About 2-amino-6-fluoro-N-[4-[2-(trifluoromethyl)imidazolidin-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-[2-(trifluoromethyl)imidazolidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 130280102) has the molecular formula C16H28F4N8O and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[4-[2-(trifluoromethyl)imidazolidin-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-[2-(trifluoromethyl)imidazolidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID130280102
Molecular FormulaC16H28F4N8O
Molecular Weight424.45 g/mol
Exact Mass424.23
IUPAC Name2-amino-6-fluoro-N-[4-[2-(trifluoromethyl)imidazolidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC1NN2CC(F)CNC2C1C(=O)NC1CNCCC1N1CCNC1C(F)(F)F
InChIInChI=1S/C16H28F4N8O/c17-8-5-24-13-11(12(21)26-28(13)7-8)14(29)25-9-6-22-2-1-10(9)27-4-3-23-15(27)16(18,19)20/h8-13,15,22-24,26H,1-7,21H2,(H,25,29)
InChIKeyIOWDMECOMDQROX-UHFFFAOYSA-N
XLogP-2.38
TPSA109.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.45
LogP ≤ 5-2.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[4-[2-(trifluoromethyl)imidazolidin-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-[2-(trifluoromethyl)imidazolidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 130280102) is 2-amino-6-fluoro-N-[4-[2-(trifluoromethyl)imidazolidin-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-[2-(trifluoromethyl)imidazolidin-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-[2-(trifluoromethyl)imidazolidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is NC1NN2CC(F)CNC2C1C(=O)NC1CNCCC1N1CCNC1C(F)(F)F.
What is the InChIKey of 2-amino-6-fluoro-N-[4-[2-(trifluoromethyl)imidazolidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IOWDMECOMDQROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F4N8O/c17-8-5-24-13-11(12(21)26-28(13)7-8)14(29)25-9-6-22-2-1-10(9)27-4-3-23-15(27)16(18,19)20/h8-13,15,22-24,26H,1-7,21H2,(H,25,29).
What are the key properties of 2-amino-6-fluoro-N-[4-[2-(trifluoromethyl)imidazolidin-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-[2-(trifluoromethyl)imidazolidin-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 424.45 g/mol, XLogP of -2.38, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[4-[2-(trifluoromethyl)imidazolidin-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 130280102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).