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

C26H46F2N8O2 — CID 123646767

IUPAC3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CCN2C(=O)CCCC2C1)C1NCC(F)CN1C1CCCCC1
InChIInChI=1S/C26H46F2N8O2/c27-16-11-32-25(36(14-16)17-5-2-1-3-6-17)22(24(29)30)26(38)33-20-13-31-12-19(28)23(20)34-9-10-35-18(15-34)7-4-8-21(35)37/h16-20,22-25,31-32H,1-15,29-30H2,(H,33,38)
InChIKeyPWXKVXZZOLVIFP-UHFFFAOYSA-N
MW540.70 g/mol
LogP-0.76
Rot. Bonds6

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

3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide (PubChem CID 123646767) has the molecular formula C26H46F2N8O2 and a molecular weight of 540.70 g/mol. Its IUPAC name is 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
PubChem CID123646767
Molecular FormulaC26H46F2N8O2
Molecular Weight540.70 g/mol
Exact Mass540.37
IUPAC Name3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CCN2C(=O)CCCC2C1)C1NCC(F)CN1C1CCCCC1
InChIInChI=1S/C26H46F2N8O2/c27-16-11-32-25(36(14-16)17-5-2-1-3-6-17)22(24(29)30)26(38)33-20-13-31-12-19(28)23(20)34-9-10-35-18(15-34)7-4-8-21(35)37/h16-20,22-25,31-32H,1-15,29-30H2,(H,33,38)
InChIKeyPWXKVXZZOLVIFP-UHFFFAOYSA-N
XLogP-0.76
TPSA131.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.70
LogP ≤ 5-0.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide (CID 123646767) is 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCC(F)C1N1CCN2C(=O)CCCC2C1)C1NCC(F)CN1C1CCCCC1.
What is the InChIKey of 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
The InChIKey is PWXKVXZZOLVIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46F2N8O2/c27-16-11-32-25(36(14-16)17-5-2-1-3-6-17)22(24(29)30)26(38)33-20-13-31-12-19(28)23(20)34-9-10-35-18(15-34)7-4-8-21(35)37/h16-20,22-25,31-32H,1-15,29-30H2,(H,33,38).
What are the key properties of 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide has a molecular weight of 540.70 g/mol, XLogP of -0.76, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 123646767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).