3,3-diamino-N-[4-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)propanamide

C25H46F2N8O2 — CID 138645898

IUPAC3,3-diamino-N-[4-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)propanamide
SMILESCCCCCN1CC(F)CNC1C(C(=O)NC1CNCC(F)C1N1CCN2C(=O)CCC[C@H]2C1)C(N)N
InChIInChI=1S/C25H46F2N8O2/c1-2-3-4-8-34-14-16(26)11-31-24(34)21(23(28)29)25(37)32-19-13-30-12-18(27)22(19)33-9-10-35-17(15-33)6-5-7-20(35)36/h16-19,21-24,30-31H,2-15,28-29H2,1H3,(H,32,37)/t16?,17-,18?,19?,21?,22?,24?/m0/s1
InChIKeyWASQEWURQRFSJZ-BXSXWRBWSA-N
MW528.69 g/mol
LogP-0.90
Rot. Bonds9

About 3,3-diamino-N-[4-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)propanamide

3,3-diamino-N-[4-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)propanamide (PubChem CID 138645898) has the molecular formula C25H46F2N8O2 and a molecular weight of 528.69 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)propanamide
PubChem CID138645898
Molecular FormulaC25H46F2N8O2
Molecular Weight528.69 g/mol
Exact Mass528.37
IUPAC Name3,3-diamino-N-[4-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)propanamide
SMILESCCCCCN1CC(F)CNC1C(C(=O)NC1CNCC(F)C1N1CCN2C(=O)CCC[C@H]2C1)C(N)N
InChIInChI=1S/C25H46F2N8O2/c1-2-3-4-8-34-14-16(26)11-31-24(34)21(23(28)29)25(37)32-19-13-30-12-18(27)22(19)33-9-10-35-17(15-33)6-5-7-20(35)36/h16-19,21-24,30-31H,2-15,28-29H2,1H3,(H,32,37)/t16?,17-,18?,19?,21?,22?,24?/m0/s1
InChIKeyWASQEWURQRFSJZ-BXSXWRBWSA-N
XLogP-0.90
TPSA131.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.69
LogP ≤ 5-0.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[4-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[4-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)propanamide (CID 138645898) is 3,3-diamino-N-[4-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[4-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[4-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)propanamide is CCCCCN1CC(F)CNC1C(C(=O)NC1CNCC(F)C1N1CCN2C(=O)CCC[C@H]2C1)C(N)N.
What is the InChIKey of 3,3-diamino-N-[4-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)propanamide?
The InChIKey is WASQEWURQRFSJZ-BXSXWRBWSA-N. The full InChI is InChI=1S/C25H46F2N8O2/c1-2-3-4-8-34-14-16(26)11-31-24(34)21(23(28)29)25(37)32-19-13-30-12-18(27)22(19)33-9-10-35-17(15-33)6-5-7-20(35)36/h16-19,21-24,30-31H,2-15,28-29H2,1H3,(H,32,37)/t16?,17-,18?,19?,21?,22?,24?/m0/s1.
What are the key properties of 3,3-diamino-N-[4-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)propanamide?
3,3-diamino-N-[4-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)propanamide has a molecular weight of 528.69 g/mol, XLogP of -0.90, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[4-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)propanamide is sourced from PubChem (CID 138645898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).