3,3-diamino-2-(3-ethyl-6-fluoro-3-methylazepan-2-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide

C24H43F2N7O2 — CID 138645864

IUPAC3,3-diamino-2-(3-ethyl-6-fluoro-3-methylazepan-2-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
SMILESCCC1(C)CCC(F)CNC1C(C(=O)NC1CNCC(F)C1N1CC(=O)N2CCCC2C1)C(N)N
InChIInChI=1S/C24H43F2N7O2/c1-3-24(2)7-6-14(25)9-30-21(24)19(22(27)28)23(35)31-17-11-29-10-16(26)20(17)32-12-15-5-4-8-33(15)18(34)13-32/h14-17,19-22,29-30H,3-13,27-28H2,1-2H3,(H,31,35)
InChIKeyYYQFNKPFDYMRTI-UHFFFAOYSA-N
MW499.65 g/mol
LogP-0.55
Rot. Bonds6

About 3,3-diamino-2-(3-ethyl-6-fluoro-3-methylazepan-2-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(3-ethyl-6-fluoro-3-methylazepan-2-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide (PubChem CID 138645864) has the molecular formula C24H43F2N7O2 and a molecular weight of 499.65 g/mol. Its IUPAC name is 3,3-diamino-2-(3-ethyl-6-fluoro-3-methylazepan-2-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(3-ethyl-6-fluoro-3-methylazepan-2-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
PubChem CID138645864
Molecular FormulaC24H43F2N7O2
Molecular Weight499.65 g/mol
Exact Mass499.34
IUPAC Name3,3-diamino-2-(3-ethyl-6-fluoro-3-methylazepan-2-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
SMILESCCC1(C)CCC(F)CNC1C(C(=O)NC1CNCC(F)C1N1CC(=O)N2CCCC2C1)C(N)N
InChIInChI=1S/C24H43F2N7O2/c1-3-24(2)7-6-14(25)9-30-21(24)19(22(27)28)23(35)31-17-11-29-10-16(26)20(17)32-12-15-5-4-8-33(15)18(34)13-32/h14-17,19-22,29-30H,3-13,27-28H2,1-2H3,(H,31,35)
InChIKeyYYQFNKPFDYMRTI-UHFFFAOYSA-N
XLogP-0.55
TPSA128.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-(3-ethyl-6-fluoro-3-methylazepan-2-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(3-ethyl-6-fluoro-3-methylazepan-2-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide (CID 138645864) is 3,3-diamino-2-(3-ethyl-6-fluoro-3-methylazepan-2-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(3-ethyl-6-fluoro-3-methylazepan-2-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(3-ethyl-6-fluoro-3-methylazepan-2-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide is CCC1(C)CCC(F)CNC1C(C(=O)NC1CNCC(F)C1N1CC(=O)N2CCCC2C1)C(N)N.
What is the InChIKey of 3,3-diamino-2-(3-ethyl-6-fluoro-3-methylazepan-2-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
The InChIKey is YYQFNKPFDYMRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43F2N7O2/c1-3-24(2)7-6-14(25)9-30-21(24)19(22(27)28)23(35)31-17-11-29-10-16(26)20(17)32-12-15-5-4-8-33(15)18(34)13-32/h14-17,19-22,29-30H,3-13,27-28H2,1-2H3,(H,31,35).
What are the key properties of 3,3-diamino-2-(3-ethyl-6-fluoro-3-methylazepan-2-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(3-ethyl-6-fluoro-3-methylazepan-2-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide has a molecular weight of 499.65 g/mol, XLogP of -0.55, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(3-ethyl-6-fluoro-3-methylazepan-2-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 138645864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).