3,5-diamino-6-chloro-N-[8-[1-[(3,4-difluorophenyl)methyl]-6-oxopyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C25H24ClF2N9O3 — CID 58447521

IUPAC3,5-diamino-6-chloro-N-[8-[1-[(3,4-difluorophenyl)methyl]-6-oxopyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4ccc(=O)n(Cc5ccc(F)c(F)c5)c4)CC3)N2)nc1Cl
InChIInChI=1S/C25H24ClF2N9O3/c26-19-21(30)33-20(29)18(32-19)22(39)34-24-31-12-25(35-24)5-7-36(8-6-25)23(40)14-2-4-17(38)37(11-14)10-13-1-3-15(27)16(28)9-13/h1-4,9,11H,5-8,10,12H2,(H4,29,30,33)(H2,31,34,35,39)
InChIKeySLXGBDUZLRNSPA-UHFFFAOYSA-N
MW571.98 g/mol
LogP1.15
Rot. Bonds4

About 3,5-diamino-6-chloro-N-[8-[1-[(3,4-difluorophenyl)methyl]-6-oxopyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[1-[(3,4-difluorophenyl)methyl]-6-oxopyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 58447521) has the molecular formula C25H24ClF2N9O3 and a molecular weight of 571.98 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[1-[(3,4-difluorophenyl)methyl]-6-oxopyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[8-[1-[(3,4-difluorophenyl)methyl]-6-oxopyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID58447521
Molecular FormulaC25H24ClF2N9O3
Molecular Weight571.98 g/mol
Exact Mass571.17
IUPAC Name3,5-diamino-6-chloro-N-[8-[1-[(3,4-difluorophenyl)methyl]-6-oxopyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4ccc(=O)n(Cc5ccc(F)c(F)c5)c4)CC3)N2)nc1Cl
InChIInChI=1S/C25H24ClF2N9O3/c26-19-21(30)33-20(29)18(32-19)22(39)34-24-31-12-25(35-24)5-7-36(8-6-25)23(40)14-2-4-17(38)37(11-14)10-13-1-3-15(27)16(28)9-13/h1-4,9,11H,5-8,10,12H2,(H4,29,30,33)(H2,31,34,35,39)
InChIKeySLXGBDUZLRNSPA-UHFFFAOYSA-N
XLogP1.15
TPSA173.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.98
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[1-[(3,4-difluorophenyl)methyl]-6-oxopyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[8-[1-[(3,4-difluorophenyl)methyl]-6-oxopyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 58447521) is 3,5-diamino-6-chloro-N-[8-[1-[(3,4-difluorophenyl)methyl]-6-oxopyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[8-[1-[(3,4-difluorophenyl)methyl]-6-oxopyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[8-[1-[(3,4-difluorophenyl)methyl]-6-oxopyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4ccc(=O)n(Cc5ccc(F)c(F)c5)c4)CC3)N2)nc1Cl.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[1-[(3,4-difluorophenyl)methyl]-6-oxopyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is SLXGBDUZLRNSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2N9O3/c26-19-21(30)33-20(29)18(32-19)22(39)34-24-31-12-25(35-24)5-7-36(8-6-25)23(40)14-2-4-17(38)37(11-14)10-13-1-3-15(27)16(28)9-13/h1-4,9,11H,5-8,10,12H2,(H4,29,30,33)(H2,31,34,35,39).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[1-[(3,4-difluorophenyl)methyl]-6-oxopyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[1-[(3,4-difluorophenyl)methyl]-6-oxopyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 571.98 g/mol, XLogP of 1.15, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[8-[1-[(3,4-difluorophenyl)methyl]-6-oxopyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58447521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).