N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]prop-2-enamide

C25H29F3N8O4S — CID 162645185

IUPACN-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)cn3n2)cn1
InChIInChI=1S/C25H29F3N8O4S/c1-3-22(37)30-21-13-19(25(26,27)28)18(14-29-21)23-31-24(34-8-10-40-11-9-34)20-12-17(16-36(20)32-23)15-33-4-6-35(7-5-33)41(2,38)39/h3,12-14,16H,1,4-11,15H2,2H3,(H,29,30,37)
InChIKeyOAQAPGBFBJSIFA-UHFFFAOYSA-N
MW594.62 g/mol
LogP1.85
Rot. Bonds7

About N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]prop-2-enamide

N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]prop-2-enamide (PubChem CID 162645185) has the molecular formula C25H29F3N8O4S and a molecular weight of 594.62 g/mol. Its IUPAC name is N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]prop-2-enamide
PubChem CID162645185
Molecular FormulaC25H29F3N8O4S
Molecular Weight594.62 g/mol
Exact Mass594.20
IUPAC NameN-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)cn3n2)cn1
InChIInChI=1S/C25H29F3N8O4S/c1-3-22(37)30-21-13-19(25(26,27)28)18(14-29-21)23-31-24(34-8-10-40-11-9-34)20-12-17(16-36(20)32-23)15-33-4-6-35(7-5-33)41(2,38)39/h3,12-14,16H,1,4-11,15H2,2H3,(H,29,30,37)
InChIKeyOAQAPGBFBJSIFA-UHFFFAOYSA-N
XLogP1.85
TPSA125.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.62
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]prop-2-enamide?
The IUPAC name of N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]prop-2-enamide (CID 162645185) is N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)cn3n2)cn1.
What is the InChIKey of N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]prop-2-enamide?
The InChIKey is OAQAPGBFBJSIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N8O4S/c1-3-22(37)30-21-13-19(25(26,27)28)18(14-29-21)23-31-24(34-8-10-40-11-9-34)20-12-17(16-36(20)32-23)15-33-4-6-35(7-5-33)41(2,38)39/h3,12-14,16H,1,4-11,15H2,2H3,(H,29,30,37).
What are the key properties of N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]prop-2-enamide?
N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]prop-2-enamide has a molecular weight of 594.62 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 162645185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).