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

C20H37F2N9O4S — CID 140643730

IUPAC2-amino-6-fluoro-N-[5-fluoro-4-(4-morpholin-4-ylsulfonylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC1NN2CC(F)CNC2C1C(=O)NC1CNCC(F)C1N1CCN(S(=O)(=O)N2CCOCC2)CC1
InChIInChI=1S/C20H37F2N9O4S/c21-13-9-25-19-16(18(23)27-31(19)12-13)20(32)26-15-11-24-10-14(22)17(15)28-1-3-29(4-2-28)36(33,34)30-5-7-35-8-6-30/h13-19,24-25,27H,1-12,23H2,(H,26,32)
InChIKeyGKHXLTVUXSAJGX-UHFFFAOYSA-N
MW537.64 g/mol
LogP-4.04
Rot. Bonds5

About 2-amino-6-fluoro-N-[5-fluoro-4-(4-morpholin-4-ylsulfonylpiperazin-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-[5-fluoro-4-(4-morpholin-4-ylsulfonylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140643730) has the molecular formula C20H37F2N9O4S and a molecular weight of 537.64 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[5-fluoro-4-(4-morpholin-4-ylsulfonylpiperazin-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-[5-fluoro-4-(4-morpholin-4-ylsulfonylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID140643730
Molecular FormulaC20H37F2N9O4S
Molecular Weight537.64 g/mol
Exact Mass537.27
IUPAC Name2-amino-6-fluoro-N-[5-fluoro-4-(4-morpholin-4-ylsulfonylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC1NN2CC(F)CNC2C1C(=O)NC1CNCC(F)C1N1CCN(S(=O)(=O)N2CCOCC2)CC1
InChIInChI=1S/C20H37F2N9O4S/c21-13-9-25-19-16(18(23)27-31(19)12-13)20(32)26-15-11-24-10-14(22)17(15)28-1-3-29(4-2-28)36(33,34)30-5-7-35-8-6-30/h13-19,24-25,27H,1-12,23H2,(H,26,32)
InChIKeyGKHXLTVUXSAJGX-UHFFFAOYSA-N
XLogP-4.04
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 5-4.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-amino-6-fluoro-N-[5-fluoro-4-(4-morpholin-4-ylsulfonylpiperazin-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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Related Compounds

2-amino-6-fluoro-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643717
2-amino-6-fluoro-N-[5-fluoro-4-[4-(oxetan-3-ylcarbamoyl)piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643733
2-amino-6-fluoro-N-[5-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643746
N-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643752
N-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643765
2-amino-6-fluoro-N-[4-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643767
N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643776
2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643787
2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643790
2-amino-6-fluoro-N-[5-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643807
2-amino-6-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643822
2-amino-6-fluoro-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643833

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-4-(4-morpholin-4-ylsulfonylpiperazin-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-[5-fluoro-4-(4-morpholin-4-ylsulfonylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140643730) is 2-amino-6-fluoro-N-[5-fluoro-4-(4-morpholin-4-ylsulfonylpiperazin-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-[5-fluoro-4-(4-morpholin-4-ylsulfonylpiperazin-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-[5-fluoro-4-(4-morpholin-4-ylsulfonylpiperazin-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)NC1CNCC(F)C1N1CCN(S(=O)(=O)N2CCOCC2)CC1.
What is the InChIKey of 2-amino-6-fluoro-N-[5-fluoro-4-(4-morpholin-4-ylsulfonylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GKHXLTVUXSAJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37F2N9O4S/c21-13-9-25-19-16(18(23)27-31(19)12-13)20(32)26-15-11-24-10-14(22)17(15)28-1-3-29(4-2-28)36(33,34)30-5-7-35-8-6-30/h13-19,24-25,27H,1-12,23H2,(H,26,32).
What are the key properties of 2-amino-6-fluoro-N-[5-fluoro-4-(4-morpholin-4-ylsulfonylpiperazin-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-[5-fluoro-4-(4-morpholin-4-ylsulfonylpiperazin-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 537.64 g/mol, XLogP of -4.04, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[5-fluoro-4-(4-morpholin-4-ylsulfonylpiperazin-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 140643730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).