3,5-diamino-6-chloro-N-[8-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C26H25ClF3N9O3 — CID 58447500

IUPAC3,5-diamino-6-chloro-N-[8-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-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(Cc5cccc(C(F)(F)F)c5)c4)CC3)N2)nc1Cl
InChIInChI=1S/C26H25ClF3N9O3/c27-19-21(32)35-20(31)18(34-19)22(41)36-24-33-13-25(37-24)6-8-38(9-7-25)23(42)15-4-5-17(40)39(12-15)11-14-2-1-3-16(10-14)26(28,29)30/h1-5,10,12H,6-9,11,13H2,(H4,31,32,35)(H2,33,36,37,41)
InChIKeyXIMCCXFBTQAMRD-UHFFFAOYSA-N
MW603.99 g/mol
LogP1.89
Rot. Bonds4

About 3,5-diamino-6-chloro-N-[8-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 58447500) has the molecular formula C26H25ClF3N9O3 and a molecular weight of 603.99 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-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-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID58447500
Molecular FormulaC26H25ClF3N9O3
Molecular Weight603.99 g/mol
Exact Mass603.17
IUPAC Name3,5-diamino-6-chloro-N-[8-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-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(Cc5cccc(C(F)(F)F)c5)c4)CC3)N2)nc1Cl
InChIInChI=1S/C26H25ClF3N9O3/c27-19-21(32)35-20(31)18(34-19)22(41)36-24-33-13-25(37-24)6-8-38(9-7-25)23(42)15-4-5-17(40)39(12-15)11-14-2-1-3-16(10-14)26(28,29)30/h1-5,10,12H,6-9,11,13H2,(H4,31,32,35)(H2,33,36,37,41)
InChIKeyXIMCCXFBTQAMRD-UHFFFAOYSA-N
XLogP1.89
TPSA173.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.99
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3,5-diamino-6-chloro-N-[8-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-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-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 58447500) is 3,5-diamino-6-chloro-N-[8-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-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-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-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-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-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(Cc5cccc(C(F)(F)F)c5)c4)CC3)N2)nc1Cl.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is XIMCCXFBTQAMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N9O3/c27-19-21(32)35-20(31)18(34-19)22(41)36-24-33-13-25(37-24)6-8-38(9-7-25)23(42)15-4-5-17(40)39(12-15)11-14-2-1-3-16(10-14)26(28,29)30/h1-5,10,12H,6-9,11,13H2,(H4,31,32,35)(H2,33,36,37,41).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 603.99 g/mol, XLogP of 1.89, 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-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58447500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).