N-[dimethyl(oxo)-λ6-sulfanylidene]-4-[4-fluoro-2-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C22H27FN6O4S — CID 118189845

IUPACN-[dimethyl(oxo)-λ6-sulfanylidene]-4-[4-fluoro-2-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCc1c(C(=O)N=S(C)(C)=O)cn2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NC(C)C)c12
InChIInChI=1S/C22H27FN6O4S/c1-12(2)26-21(30)14(4)33-18-9-15(23)7-8-17(18)27-20-19-13(3)16(10-29(19)25-11-24-20)22(31)28-34(5,6)32/h7-12,14H,1-6H3,(H,26,30)(H,24,25,27)/t14-/m1/s1
InChIKeyKQRIKGGHAAPXCS-CQSZACIVSA-N
MW490.56 g/mol
LogP3.08
Rot. Bonds7

About N-[dimethyl(oxo)-λ6-sulfanylidene]-4-[4-fluoro-2-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

N-[dimethyl(oxo)-λ6-sulfanylidene]-4-[4-fluoro-2-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 118189845) has the molecular formula C22H27FN6O4S and a molecular weight of 490.56 g/mol. Its IUPAC name is N-[dimethyl(oxo)-λ6-sulfanylidene]-4-[4-fluoro-2-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound NameN-[dimethyl(oxo)-λ6-sulfanylidene]-4-[4-fluoro-2-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID118189845
Molecular FormulaC22H27FN6O4S
Molecular Weight490.56 g/mol
Exact Mass490.18
IUPAC NameN-[dimethyl(oxo)-λ6-sulfanylidene]-4-[4-fluoro-2-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCc1c(C(=O)N=S(C)(C)=O)cn2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NC(C)C)c12
InChIInChI=1S/C22H27FN6O4S/c1-12(2)26-21(30)14(4)33-18-9-15(23)7-8-17(18)27-20-19-13(3)16(10-29(19)25-11-24-20)22(31)28-34(5,6)32/h7-12,14H,1-6H3,(H,26,30)(H,24,25,27)/t14-/m1/s1
InChIKeyKQRIKGGHAAPXCS-CQSZACIVSA-N
XLogP3.08
TPSA127.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[dimethyl(oxo)-λ6-sulfanylidene]-4-[4-fluoro-2-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide with MolForge

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Related Compounds

N-[dimethyl(oxo)-λ6-sulfanylidene]-4-[4-fluoro-2-[(3R)-1-methylsulfonylpiperidin-3-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 118189898
N-(ethyl-methyl-oxo-λ6-sulfanylidene)-4-[4-fluoro-2-[(3R)-1-methylsulfonylpiperidin-3-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 118189911
4-[4-fluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 118189882
4-[2-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroanilino]-5-methyl-N-(1-oxothiolan-1-ylidene)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 118189851
4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluoroanilino]-N-(ethylidene-methyl-oxo-λ6-sulfanyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 123362473
1-[4-[2-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]imino-N-ethyl-1-oxo-1,4-thiazinane-4-carboxamide
CID 118189913
(2R)-2-[2-[[5-cyclopropyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide
CID 123347769
2-(2-bromo-5-fluorophenoxy)-N-propan-2-ylpropanamide
CID 81496333
N-[(2,4-difluorophenyl)methyl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10140649
4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 141309514
4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 58413233
(2-amino-2-oxoethyl) 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 67393685

Frequently Asked Questions

What is the IUPAC name of N-[dimethyl(oxo)-λ6-sulfanylidene]-4-[4-fluoro-2-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of N-[dimethyl(oxo)-λ6-sulfanylidene]-4-[4-fluoro-2-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 118189845) is N-[dimethyl(oxo)-λ6-sulfanylidene]-4-[4-fluoro-2-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for N-[dimethyl(oxo)-λ6-sulfanylidene]-4-[4-fluoro-2-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for N-[dimethyl(oxo)-λ6-sulfanylidene]-4-[4-fluoro-2-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is Cc1c(C(=O)N=S(C)(C)=O)cn2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NC(C)C)c12.
What is the InChIKey of N-[dimethyl(oxo)-λ6-sulfanylidene]-4-[4-fluoro-2-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is KQRIKGGHAAPXCS-CQSZACIVSA-N. The full InChI is InChI=1S/C22H27FN6O4S/c1-12(2)26-21(30)14(4)33-18-9-15(23)7-8-17(18)27-20-19-13(3)16(10-29(19)25-11-24-20)22(31)28-34(5,6)32/h7-12,14H,1-6H3,(H,26,30)(H,24,25,27)/t14-/m1/s1.
What are the key properties of N-[dimethyl(oxo)-λ6-sulfanylidene]-4-[4-fluoro-2-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
N-[dimethyl(oxo)-λ6-sulfanylidene]-4-[4-fluoro-2-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 490.56 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dimethyl(oxo)-λ6-sulfanylidene]-4-[4-fluoro-2-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 118189845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).