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

C18H33ClFN7O — CID 134577889

IUPAC2-amino-N-[4-(2-chloropiperidin-3-yl)-1-methylpiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCC(C2CCCNC2Cl)C(NC(=O)C2C(N)NN3CC(F)CNC23)C1
InChIInChI=1S/C18H33ClFN7O/c1-26-6-4-11(12-3-2-5-22-15(12)19)13(9-26)24-18(28)14-16(21)25-27-8-10(20)7-23-17(14)27/h10-17,22-23,25H,2-9,21H2,1H3,(H,24,28)
InChIKeyUYEWMOGTIIENEU-UHFFFAOYSA-N
MW417.96 g/mol
LogP-1.02
Rot. Bonds3

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

2-amino-N-[4-(2-chloropiperidin-3-yl)-1-methylpiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 134577889) has the molecular formula C18H33ClFN7O and a molecular weight of 417.96 g/mol. Its IUPAC name is 2-amino-N-[4-(2-chloropiperidin-3-yl)-1-methylpiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[4-(2-chloropiperidin-3-yl)-1-methylpiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID134577889
Molecular FormulaC18H33ClFN7O
Molecular Weight417.96 g/mol
Exact Mass417.24
IUPAC Name2-amino-N-[4-(2-chloropiperidin-3-yl)-1-methylpiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCC(C2CCCNC2Cl)C(NC(=O)C2C(N)NN3CC(F)CNC23)C1
InChIInChI=1S/C18H33ClFN7O/c1-26-6-4-11(12-3-2-5-22-15(12)19)13(9-26)24-18(28)14-16(21)25-27-8-10(20)7-23-17(14)27/h10-17,22-23,25H,2-9,21H2,1H3,(H,24,28)
InChIKeyUYEWMOGTIIENEU-UHFFFAOYSA-N
XLogP-1.02
TPSA97.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 5-1.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-(2-chloropiperidin-3-yl)-1-methylpiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[4-(2-chloropiperidin-3-yl)-1-methylpiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 134577889) is 2-amino-N-[4-(2-chloropiperidin-3-yl)-1-methylpiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[4-(2-chloropiperidin-3-yl)-1-methylpiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[4-(2-chloropiperidin-3-yl)-1-methylpiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCC(C2CCCNC2Cl)C(NC(=O)C2C(N)NN3CC(F)CNC23)C1.
What is the InChIKey of 2-amino-N-[4-(2-chloropiperidin-3-yl)-1-methylpiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is UYEWMOGTIIENEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33ClFN7O/c1-26-6-4-11(12-3-2-5-22-15(12)19)13(9-26)24-18(28)14-16(21)25-27-8-10(20)7-23-17(14)27/h10-17,22-23,25H,2-9,21H2,1H3,(H,24,28).
What are the key properties of 2-amino-N-[4-(2-chloropiperidin-3-yl)-1-methylpiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[4-(2-chloropiperidin-3-yl)-1-methylpiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 417.96 g/mol, XLogP of -1.02, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(2-chloropiperidin-3-yl)-1-methylpiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 134577889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).