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

C22H37F2N9O3S — CID 137284508

IUPAC2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCC(S(=O)(=O)N2CCN(C3C(F)CNCC3NC(=O)c3c(N)nn4c3NCC(F)C4)CC2)CC1
InChIInChI=1S/C22H37F2N9O3S/c1-30-4-2-15(3-5-30)37(35,36)32-8-6-31(7-9-32)19-16(24)11-26-12-17(19)28-22(34)18-20(25)29-33-13-14(23)10-27-21(18)33/h14-17,19,26-27H,2-13H2,1H3,(H2,25,29)(H,28,34)
InChIKeyXJJPLCHYAUYJPK-UHFFFAOYSA-N
MW545.66 g/mol
LogP-1.32
Rot. Bonds5

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

2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137284508) has the molecular formula C22H37F2N9O3S and a molecular weight of 545.66 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137284508
Molecular FormulaC22H37F2N9O3S
Molecular Weight545.66 g/mol
Exact Mass545.27
IUPAC Name2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCC(S(=O)(=O)N2CCN(C3C(F)CNCC3NC(=O)c3c(N)nn4c3NCC(F)C4)CC2)CC1
InChIInChI=1S/C22H37F2N9O3S/c1-30-4-2-15(3-5-30)37(35,36)32-8-6-31(7-9-32)19-16(24)11-26-12-17(19)28-22(34)18-20(25)29-33-13-14(23)10-27-21(18)33/h14-17,19,26-27H,2-13H2,1H3,(H2,25,29)(H,28,34)
InChIKeyXJJPLCHYAUYJPK-UHFFFAOYSA-N
XLogP-1.32
TPSA140.86 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[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-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137284508) is 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCC(S(=O)(=O)N2CCN(C3C(F)CNCC3NC(=O)c3c(N)nn4c3NCC(F)C4)CC2)CC1.
What is the InChIKey of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XJJPLCHYAUYJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37F2N9O3S/c1-30-4-2-15(3-5-30)37(35,36)32-8-6-31(7-9-32)19-16(24)11-26-12-17(19)28-22(34)18-20(25)29-33-13-14(23)10-27-21(18)33/h14-17,19,26-27H,2-13H2,1H3,(H2,25,29)(H,28,34).
What are the key properties of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 545.66 g/mol, XLogP of -1.32, 5 rotatable bonds, 4 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-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137284508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).