methyl 4-[3-[(2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoropiperidin-4-yl]piperazine-1-carboxylate

C18H32F2N8O3 — CID 140643735

IUPACmethyl 4-[3-[(2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoropiperidin-4-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C2C(F)CNCC2NC(=O)C2C(N)NN3CC(F)CNC23)CC1
InChIInChI=1S/C18H32F2N8O3/c1-31-18(30)27-4-2-26(3-5-27)14-11(20)7-22-8-12(14)24-17(29)13-15(21)25-28-9-10(19)6-23-16(13)28/h10-16,22-23,25H,2-9,21H2,1H3,(H,24,29)
InChIKeyKRYGQUGBJYJTDW-UHFFFAOYSA-N
MW446.50 g/mol
LogP-2.85
Rot. Bonds3

About methyl 4-[3-[(2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoropiperidin-4-yl]piperazine-1-carboxylate

methyl 4-[3-[(2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoropiperidin-4-yl]piperazine-1-carboxylate (PubChem CID 140643735) has the molecular formula C18H32F2N8O3 and a molecular weight of 446.50 g/mol. Its IUPAC name is methyl 4-[3-[(2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoropiperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[(2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoropiperidin-4-yl]piperazine-1-carboxylate
PubChem CID140643735
Molecular FormulaC18H32F2N8O3
Molecular Weight446.50 g/mol
Exact Mass446.26
IUPAC Namemethyl 4-[3-[(2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoropiperidin-4-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C2C(F)CNCC2NC(=O)C2C(N)NN3CC(F)CNC23)CC1
InChIInChI=1S/C18H32F2N8O3/c1-31-18(30)27-4-2-26(3-5-27)14-11(20)7-22-8-12(14)24-17(29)13-15(21)25-28-9-10(19)6-23-16(13)28/h10-16,22-23,25H,2-9,21H2,1H3,(H,24,29)
InChIKeyKRYGQUGBJYJTDW-UHFFFAOYSA-N
XLogP-2.85
TPSA127.23 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 5-2.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze methyl 4-[3-[(2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoropiperidin-4-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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-[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-(2-methylimidazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129134522
2-amino-6-fluoro-N-[4-(5-methylimidazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129134589
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-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
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
2-amino-6-fluoro-N-[4-(3-methylpiperidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 130280057
2-amino-6-fluoro-N-[4-(6-fluoro-2-methylpiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 130280076
2-amino-N-[4-(4,5-dimethylimidazolidin-1-yl)piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 130280118
2-amino-6-fluoro-4-methyl-N-(4-piperidin-3-ylpiperidin-3-yl)-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 130280287
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoropiperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[3-[(2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoropiperidin-4-yl]piperazine-1-carboxylate (CID 140643735) is methyl 4-[3-[(2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoropiperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[(2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoropiperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[3-[(2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoropiperidin-4-yl]piperazine-1-carboxylate is COC(=O)N1CCN(C2C(F)CNCC2NC(=O)C2C(N)NN3CC(F)CNC23)CC1.
What is the InChIKey of methyl 4-[3-[(2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoropiperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is KRYGQUGBJYJTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F2N8O3/c1-31-18(30)27-4-2-26(3-5-27)14-11(20)7-22-8-12(14)24-17(29)13-15(21)25-28-9-10(19)6-23-16(13)28/h10-16,22-23,25H,2-9,21H2,1H3,(H,24,29).
What are the key properties of methyl 4-[3-[(2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoropiperidin-4-yl]piperazine-1-carboxylate?
methyl 4-[3-[(2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoropiperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 446.50 g/mol, XLogP of -2.85, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoropiperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 140643735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).