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

C18H34FN7O — CID 130280057

IUPAC2-amino-6-fluoro-N-[4-(3-methylpiperidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1CNCCC1C1CCNCC1NC(=O)C1C(N)NN2CC(F)CNC12
InChIInChI=1S/C18H34FN7O/c1-10-6-21-4-2-12(10)13-3-5-22-8-14(13)24-18(27)15-16(20)25-26-9-11(19)7-23-17(15)26/h10-17,21-23,25H,2-9,20H2,1H3,(H,24,27)
InChIKeyJNDLCBMIWNUGGO-UHFFFAOYSA-N
MW383.52 g/mol
LogP-1.69
Rot. Bonds3

About 2-amino-6-fluoro-N-[4-(3-methylpiperidin-4-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-(3-methylpiperidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 130280057) has the molecular formula C18H34FN7O and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[4-(3-methylpiperidin-4-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-(3-methylpiperidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID130280057
Molecular FormulaC18H34FN7O
Molecular Weight383.52 g/mol
Exact Mass383.28
IUPAC Name2-amino-6-fluoro-N-[4-(3-methylpiperidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1CNCCC1C1CCNCC1NC(=O)C1C(N)NN2CC(F)CNC12
InChIInChI=1S/C18H34FN7O/c1-10-6-21-4-2-12(10)13-3-5-22-8-14(13)24-18(27)15-16(20)25-26-9-11(19)7-23-17(15)26/h10-17,21-23,25H,2-9,20H2,1H3,(H,24,27)
InChIKeyJNDLCBMIWNUGGO-UHFFFAOYSA-N
XLogP-1.69
TPSA106.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.52
LogP ≤ 5-1.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[4-(3-methylpiperidin-4-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-(3-methylpiperidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 130280057) is 2-amino-6-fluoro-N-[4-(3-methylpiperidin-4-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-(3-methylpiperidin-4-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-(3-methylpiperidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1CNCCC1C1CCNCC1NC(=O)C1C(N)NN2CC(F)CNC12.
What is the InChIKey of 2-amino-6-fluoro-N-[4-(3-methylpiperidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JNDLCBMIWNUGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34FN7O/c1-10-6-21-4-2-12(10)13-3-5-22-8-14(13)24-18(27)15-16(20)25-26-9-11(19)7-23-17(15)26/h10-17,21-23,25H,2-9,20H2,1H3,(H,24,27).
What are the key properties of 2-amino-6-fluoro-N-[4-(3-methylpiperidin-4-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-(3-methylpiperidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 383.52 g/mol, XLogP of -1.69, 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-(3-methylpiperidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 130280057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).