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

C33H59F2N9O2 — CID 123248589

IUPAC2-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
SMILESCN1CCN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C3C(N)NN4CC(F)CN(C5CCCCCCC5)C34)CC2)CC1(C)C
InChIInChI=1S/C33H59F2N9O2/c1-33(2)21-42(16-15-40(33)3)32(46)22-11-13-41(14-12-22)28-25(35)17-37-18-26(28)38-30(45)27-29(36)39-44-20-23(34)19-43(31(27)44)24-9-7-5-4-6-8-10-24/h22-29,31,37,39H,4-21,36H2,1-3H3,(H,38,45)
InChIKeyYLRUXUPRZNSNDC-UHFFFAOYSA-N
MW651.89 g/mol
LogP0.86
Rot. Bonds5

About 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

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 (PubChem CID 123248589) has the molecular formula C33H59F2N9O2 and a molecular weight of 651.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID123248589
Molecular FormulaC33H59F2N9O2
Molecular Weight651.89 g/mol
Exact Mass651.48
IUPAC Name2-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
SMILESCN1CCN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C3C(N)NN4CC(F)CN(C5CCCCCCC5)C34)CC2)CC1(C)C
InChIInChI=1S/C33H59F2N9O2/c1-33(2)21-42(16-15-40(33)3)32(46)22-11-13-41(14-12-22)28-25(35)17-37-18-26(28)38-30(45)27-29(36)39-44-20-23(34)19-43(31(27)44)24-9-7-5-4-6-8-10-24/h22-29,31,37,39H,4-21,36H2,1-3H3,(H,38,45)
InChIKeyYLRUXUPRZNSNDC-UHFFFAOYSA-N
XLogP0.86
TPSA112.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.89
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C3C(N)NN4CC(F)CN(C5CCCCCCC5)C34)CC2)CC1(C)C.
What is the InChIKey of 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?
The InChIKey is YLRUXUPRZNSNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59F2N9O2/c1-33(2)21-42(16-15-40(33)3)32(46)22-11-13-41(14-12-22)28-25(35)17-37-18-26(28)38-30(45)27-29(36)39-44-20-23(34)19-43(31(27)44)24-9-7-5-4-6-8-10-24/h22-29,31,37,39H,4-21,36H2,1-3H3,(H,38,45).
What are the key properties of 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?
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 has a molecular weight of 651.89 g/mol, XLogP of 0.86, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123248589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).