3-fluoro-N-[4-methyl-3-[[5-methyl-6-(morpholine-4-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]phenyl]-5-morpholin-4-ylbenzamide

C30H32FN7O4 — CID 58780506

IUPAC3-fluoro-N-[4-methyl-3-[[5-methyl-6-(morpholine-4-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]phenyl]-5-morpholin-4-ylbenzamide
SMILESCc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)N3CCOCC3)c(C)c12
InChIInChI=1S/C30H32FN7O4/c1-19-3-4-23(34-29(39)21-13-22(31)15-24(14-21)36-5-9-41-10-6-36)16-26(19)35-28-27-20(2)25(17-38(27)33-18-32-28)30(40)37-7-11-42-12-8-37/h3-4,13-18H,5-12H2,1-2H3,(H,34,39)(H,32,33,35)
InChIKeyRPQJYGGIEJJMOZ-UHFFFAOYSA-N
MW573.63 g/mol
LogP3.79
Rot. Bonds6

About 3-fluoro-N-[4-methyl-3-[[5-methyl-6-(morpholine-4-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]phenyl]-5-morpholin-4-ylbenzamide

3-fluoro-N-[4-methyl-3-[[5-methyl-6-(morpholine-4-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]phenyl]-5-morpholin-4-ylbenzamide (PubChem CID 58780506) has the molecular formula C30H32FN7O4 and a molecular weight of 573.63 g/mol. Its IUPAC name is 3-fluoro-N-[4-methyl-3-[[5-methyl-6-(morpholine-4-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]phenyl]-5-morpholin-4-ylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[4-methyl-3-[[5-methyl-6-(morpholine-4-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]phenyl]-5-morpholin-4-ylbenzamide
PubChem CID58780506
Molecular FormulaC30H32FN7O4
Molecular Weight573.63 g/mol
Exact Mass573.25
IUPAC Name3-fluoro-N-[4-methyl-3-[[5-methyl-6-(morpholine-4-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]phenyl]-5-morpholin-4-ylbenzamide
SMILESCc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)N3CCOCC3)c(C)c12
InChIInChI=1S/C30H32FN7O4/c1-19-3-4-23(34-29(39)21-13-22(31)15-24(14-21)36-5-9-41-10-6-36)16-26(19)35-28-27-20(2)25(17-38(27)33-18-32-28)30(40)37-7-11-42-12-8-37/h3-4,13-18H,5-12H2,1-2H3,(H,34,39)(H,32,33,35)
InChIKeyRPQJYGGIEJJMOZ-UHFFFAOYSA-N
XLogP3.79
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.63
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-fluoro-N-[4-methyl-3-[[5-methyl-6-(morpholine-4-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]phenyl]-5-morpholin-4-ylbenzamide with MolForge

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Related Compounds

N-(2-methoxyethyl)-5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 58780576
N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide
CID 86759591
N-benzyl-5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 142823381
1-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylanilino]-8-methyl-N-(1-phenylethyl)pyrrolo[1,2-a]pyrazine-7-carboxamide
CID 71064884
3-fluoro-N-[4-methyl-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-5-morpholin-4-ylbenzamide
CID 22594080
4-[5-[(3-fluorobenzoyl)amino]-2-methylanilino]-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 59853632
3-fluoro-N-[4-methyl-3-(oxolan-2-ylmethyl)phenyl]-5-morpholin-4-ylbenzamide
CID 91479903
N-ethyl-5-methyl-4-[2-methyl-5-[(3-pyrazol-1-ylphenyl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 58780485
4-[5-[(2,5-dimethylpyrazol-3-yl)carbamoyl]-2-methylanilino]-N-ethyl-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 58780436
4-(5-amino-2-methylanilino)-N-ethyl-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 24755389
5-methyl-4-[2-methyl-5-[[3-(trifluoromethoxy)benzoyl]amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 58780445
4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methyl-N-(2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10002229

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-methyl-3-[[5-methyl-6-(morpholine-4-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]phenyl]-5-morpholin-4-ylbenzamide?
The IUPAC name of 3-fluoro-N-[4-methyl-3-[[5-methyl-6-(morpholine-4-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]phenyl]-5-morpholin-4-ylbenzamide (CID 58780506) is 3-fluoro-N-[4-methyl-3-[[5-methyl-6-(morpholine-4-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]phenyl]-5-morpholin-4-ylbenzamide.
What is the SMILES notation for 3-fluoro-N-[4-methyl-3-[[5-methyl-6-(morpholine-4-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]phenyl]-5-morpholin-4-ylbenzamide?
The canonical SMILES for 3-fluoro-N-[4-methyl-3-[[5-methyl-6-(morpholine-4-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]phenyl]-5-morpholin-4-ylbenzamide is Cc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)N3CCOCC3)c(C)c12.
What is the InChIKey of 3-fluoro-N-[4-methyl-3-[[5-methyl-6-(morpholine-4-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]phenyl]-5-morpholin-4-ylbenzamide?
The InChIKey is RPQJYGGIEJJMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O4/c1-19-3-4-23(34-29(39)21-13-22(31)15-24(14-21)36-5-9-41-10-6-36)16-26(19)35-28-27-20(2)25(17-38(27)33-18-32-28)30(40)37-7-11-42-12-8-37/h3-4,13-18H,5-12H2,1-2H3,(H,34,39)(H,32,33,35).
What are the key properties of 3-fluoro-N-[4-methyl-3-[[5-methyl-6-(morpholine-4-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]phenyl]-5-morpholin-4-ylbenzamide?
3-fluoro-N-[4-methyl-3-[[5-methyl-6-(morpholine-4-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]phenyl]-5-morpholin-4-ylbenzamide has a molecular weight of 573.63 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-methyl-3-[[5-methyl-6-(morpholine-4-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]phenyl]-5-morpholin-4-ylbenzamide is sourced from PubChem (CID 58780506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).