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

C22H40F2N8O3 — CID 140643822

IUPAC2-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
SMILESCOCCN(C)C(=O)C1CCN(C2C(F)CNCC2NC(=O)C2C(N)NN3CC(F)CNC23)CC1
InChIInChI=1S/C22H40F2N8O3/c1-30(7-8-35-2)22(34)13-3-5-31(6-4-13)18-15(24)10-26-11-16(18)28-21(33)17-19(25)29-32-12-14(23)9-27-20(17)32/h13-20,26-27,29H,3-12,25H2,1-2H3,(H,28,33)
InChIKeyJWRKUUSWNLKLKX-UHFFFAOYSA-N
MW502.61 g/mol
LogP-2.41
Rot. Bonds7

About 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

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 (PubChem CID 140643822) has the molecular formula C22H40F2N8O3 and a molecular weight of 502.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID140643822
Molecular FormulaC22H40F2N8O3
Molecular Weight502.61 g/mol
Exact Mass502.32
IUPAC Name2-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
SMILESCOCCN(C)C(=O)C1CCN(C2C(F)CNCC2NC(=O)C2C(N)NN3CC(F)CNC23)CC1
InChIInChI=1S/C22H40F2N8O3/c1-30(7-8-35-2)22(34)13-3-5-31(6-4-13)18-15(24)10-26-11-16(18)28-21(33)17-19(25)29-32-12-14(23)9-27-20(17)32/h13-20,26-27,29H,3-12,25H2,1-2H3,(H,28,33)
InChIKeyJWRKUUSWNLKLKX-UHFFFAOYSA-N
XLogP-2.41
TPSA127.23 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 5-2.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

2-amino-3a-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123449670
2-amino-6-fluoro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129133110
2-amino-6-fluoro-N-[5-methoxy-4-(3-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129133382
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
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-4-methyl-N-(4-piperidin-4-ylpiperidin-3-yl)-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 130280056
4-amino-6-ethyl-8-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2-dimethyl-1,5-diazonane-3-carboxamide
CID 134321975
2-amino-N-[4-[6-[(dimethylamino)methyl]-1-methylpiperidin-3-yl]oxypiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134339736
2-amino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134339857
2-amino-6-fluoro-N-[4-(3-methylpiperazin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134340032
2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134577738

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN(C)C(=O)C1CCN(C2C(F)CNCC2NC(=O)C2C(N)NN3CC(F)CNC23)CC1.
What is the InChIKey of 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?
The InChIKey is JWRKUUSWNLKLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40F2N8O3/c1-30(7-8-35-2)22(34)13-3-5-31(6-4-13)18-15(24)10-26-11-16(18)28-21(33)17-19(25)29-32-12-14(23)9-27-20(17)32/h13-20,26-27,29H,3-12,25H2,1-2H3,(H,28,33).
What are the key properties of 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?
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 has a molecular weight of 502.61 g/mol, XLogP of -2.41, 7 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-[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 is sourced from PubChem (CID 140643822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).