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

C23H41F2N9O2 — CID 140644125

IUPAC2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCCCC1C(=O)N1CCN(C2C(F)CNCC2NC(=O)C2C(N)NN3CC(F)CNC23)CC1
InChIInChI=1S/C23H41F2N9O2/c1-31-5-3-2-4-17(31)23(36)33-8-6-32(7-9-33)19-15(25)11-27-12-16(19)29-22(35)18-20(26)30-34-13-14(24)10-28-21(18)34/h14-21,27-28,30H,2-13,26H2,1H3,(H,29,35)
InChIKeyFHXAVYRTWUDLLM-UHFFFAOYSA-N
MW513.64 g/mol
LogP-2.60
Rot. Bonds4

About 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidine-2-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-2-carbonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140644125) 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-2-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-2-carbonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID140644125
Molecular FormulaC23H41F2N9O2
Molecular Weight513.64 g/mol
Exact Mass513.34
IUPAC Name2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCCCC1C(=O)N1CCN(C2C(F)CNCC2NC(=O)C2C(N)NN3CC(F)CNC23)CC1
InChIInChI=1S/C23H41F2N9O2/c1-31-5-3-2-4-17(31)23(36)33-8-6-32(7-9-33)19-15(25)11-27-12-16(19)29-22(35)18-20(26)30-34-13-14(24)10-28-21(18)34/h14-21,27-28,30H,2-13,26H2,1H3,(H,29,35)
InChIKeyFHXAVYRTWUDLLM-UHFFFAOYSA-N
XLogP-2.60
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 ≤ 5-2.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidine-2-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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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidine-2-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-2-carbonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140644125) is 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidine-2-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-2-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-2-carbonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCCCC1C(=O)N1CCN(C2C(F)CNCC2NC(=O)C2C(N)NN3CC(F)CNC23)CC1.
What is the InChIKey of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylpiperidine-2-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 FHXAVYRTWUDLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41F2N9O2/c1-31-5-3-2-4-17(31)23(36)33-8-6-32(7-9-33)19-15(25)11-27-12-16(19)29-22(35)18-20(26)30-34-13-14(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-2-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-2-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 -2.60, 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-2-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 140644125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).