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

C23H41F2N9O2 — CID 140643777

IUPAC2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidine-4-carbonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCC(C(=O)N2CCN(C3C(F)CNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CC2)CC1
InChIInChI=1S/C23H41F2N9O2/c1-31-4-2-14(3-5-31)23(36)33-8-6-32(7-9-33)19-16(25)11-27-12-17(19)29-22(35)18-20(26)30-34-13-15(24)10-28-21(18)34/h14-21,27-28,30H,2-13,26H2,1H3,(H,29,35)
InChIKeyDXDWSRALLIAOFF-UHFFFAOYSA-N
MW513.64 g/mol
LogP-2.74
Rot. Bonds4

About 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidine-4-carbonyl)piperazin-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-(1-methylpiperidine-4-carbonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140643777) has the molecular formula C23H41F2N9O2 and a molecular weight of 513.64 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidine-4-carbonyl)piperazin-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-(1-methylpiperidine-4-carbonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID140643777
Molecular FormulaC23H41F2N9O2
Molecular Weight513.64 g/mol
Exact Mass513.34
IUPAC Name2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidine-4-carbonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCC(C(=O)N2CCN(C3C(F)CNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CC2)CC1
InChIInChI=1S/C23H41F2N9O2/c1-31-4-2-14(3-5-31)23(36)33-8-6-32(7-9-33)19-16(25)11-27-12-17(19)29-22(35)18-20(26)30-34-13-15(24)10-28-21(18)34/h14-21,27-28,30H,2-13,26H2,1H3,(H,29,35)
InChIKeyDXDWSRALLIAOFF-UHFFFAOYSA-N
XLogP-2.74
TPSA121.24 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 5-2.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidine-4-carbonyl)piperazin-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-4-cyclooctyl-6-fluoro-N-[5-fluoro-4-[4-(3,3,4-trimethylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123248589
2-amino-7-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123368489
2-amino-6-fluoro-N-[1-methyl-4-(3-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129132794
2-amino-6-fluoro-N-[1-methyl-4-(1-methylpiperidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129133546
2-amino-6-fluoro-N-[4-(1-methyl-6-oxopiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129133549
N-[4-[(3aR,7aR)-2-methyl-3-oxo-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]piperidin-3-yl]-2-amino-6-fluoro-4-methyl-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129134165
2-amino-6-fluoro-N-[4-(5-methyl-1,3-diazinan-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129134704
2-amino-6-fluoro-N-[5-fluoro-4-(3-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129134757
2-amino-6-fluoro-N-[1-methyl-4-(1-methyl-6-oxopiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129134771
2-amino-6-fluoro-N-[4-(2-methylpiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129134800
2-amino-6-fluoro-N-[4-(4-methylpiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 130278929
2-amino-N-[4-(1,3-diazinan-5-yl)piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 130279983

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidine-4-carbonyl)piperazin-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-(1-methylpiperidine-4-carbonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140643777) is 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidine-4-carbonyl)piperazin-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-(1-methylpiperidine-4-carbonyl)piperazin-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-(1-methylpiperidine-4-carbonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCC(C(=O)N2CCN(C3C(F)CNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CC2)CC1.
What is the InChIKey of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidine-4-carbonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DXDWSRALLIAOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41F2N9O2/c1-31-4-2-14(3-5-31)23(36)33-8-6-32(7-9-33)19-16(25)11-27-12-17(19)29-22(35)18-20(26)30-34-13-15(24)10-28-21(18)34/h14-21,27-28,30H,2-13,26H2,1H3,(H,29,35).
What are the key properties of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidine-4-carbonyl)piperazin-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-(1-methylpiperidine-4-carbonyl)piperazin-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 513.64 g/mol, XLogP of -2.74, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidine-4-carbonyl)piperazin-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 140643777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).