phenyl N-[5-[6-[[2-[ethyl(methylsulfonyl)amino]ethyl-methylamino]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate

C30H35F3N8O5S — CID 123729638

IUPACphenyl N-[5-[6-[[2-[ethyl(methylsulfonyl)amino]ethyl-methylamino]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
SMILESCCN(CCN(C)Cc1cc2c(N3CCOCC3)nc(-c3cnc(NC(=O)Oc4ccccc4)cc3C(F)(F)F)nn2c1)S(C)(=O)=O
InChIInChI=1S/C30H35F3N8O5S/c1-4-40(47(3,43)44)11-10-38(2)19-21-16-25-28(39-12-14-45-15-13-39)36-27(37-41(25)20-21)23-18-34-26(17-24(23)30(31,32)33)35-29(42)46-22-8-6-5-7-9-22/h5-9,16-18,20H,4,10-15,19H2,1-3H3,(H,34,35,42)
InChIKeyPUQRELVOEJWWIW-UHFFFAOYSA-N
MW676.72 g/mol
LogP3.97
Rot. Bonds11

About phenyl N-[5-[6-[[2-[ethyl(methylsulfonyl)amino]ethyl-methylamino]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate

phenyl N-[5-[6-[[2-[ethyl(methylsulfonyl)amino]ethyl-methylamino]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (PubChem CID 123729638) has the molecular formula C30H35F3N8O5S and a molecular weight of 676.72 g/mol. Its IUPAC name is phenyl N-[5-[6-[[2-[ethyl(methylsulfonyl)amino]ethyl-methylamino]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Namephenyl N-[5-[6-[[2-[ethyl(methylsulfonyl)amino]ethyl-methylamino]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
PubChem CID123729638
Molecular FormulaC30H35F3N8O5S
Molecular Weight676.72 g/mol
Exact Mass676.24
IUPAC Namephenyl N-[5-[6-[[2-[ethyl(methylsulfonyl)amino]ethyl-methylamino]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
SMILESCCN(CCN(C)Cc1cc2c(N3CCOCC3)nc(-c3cnc(NC(=O)Oc4ccccc4)cc3C(F)(F)F)nn2c1)S(C)(=O)=O
InChIInChI=1S/C30H35F3N8O5S/c1-4-40(47(3,43)44)11-10-38(2)19-21-16-25-28(39-12-14-45-15-13-39)36-27(37-41(25)20-21)23-18-34-26(17-24(23)30(31,32)33)35-29(42)46-22-8-6-5-7-9-22/h5-9,16-18,20H,4,10-15,19H2,1-3H3,(H,34,35,42)
InChIKeyPUQRELVOEJWWIW-UHFFFAOYSA-N
XLogP3.97
TPSA134.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.72
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze phenyl N-[5-[6-[[2-[ethyl(methylsulfonyl)amino]ethyl-methylamino]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate with MolForge

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Related Compounds

Risovalisib
CID 72550012
1-(4-Fluorophenyl)-3-(5-(6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-morpholinopyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)pyridin-2-yl)urea
CID 72549555
phenyl N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-yl]carbamate
CID 72549795
Ethyl (5-(6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-morpholinopyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)pyridin-2-yl)carbamate
CID 72549796
1-[6-[5-[(4-Fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 122185268
1-[6-[5-[(4-Fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
CID 122185269
1-[6-[5-[(4-Fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-piperidin-1-ylethyl)urea
CID 122185271
N-Methyl-N-[3-({2-[4-(2-pyrrolidin-1-yl-ethoxy)-phenylamino]-[1,2,4]triazolo[1,5-a]pyridin-8-ylamino}-methyl)-pyridin-2-yl]-methanesulfonamide
CID 67479443
(S)-methyl (5-(4-(3-methylmorpholino)-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)pyridin-2-yl)carbamate
CID 72550014
US10336761, Example 113
CID 126484420
US10336761, Example 110
CID 135262386
2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-(4-methoxyphenyl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 156017202

Frequently Asked Questions

What is the IUPAC name of phenyl N-[5-[6-[[2-[ethyl(methylsulfonyl)amino]ethyl-methylamino]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
The IUPAC name of phenyl N-[5-[6-[[2-[ethyl(methylsulfonyl)amino]ethyl-methylamino]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (CID 123729638) is phenyl N-[5-[6-[[2-[ethyl(methylsulfonyl)amino]ethyl-methylamino]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate.
What is the SMILES notation for phenyl N-[5-[6-[[2-[ethyl(methylsulfonyl)amino]ethyl-methylamino]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
The canonical SMILES for phenyl N-[5-[6-[[2-[ethyl(methylsulfonyl)amino]ethyl-methylamino]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is CCN(CCN(C)Cc1cc2c(N3CCOCC3)nc(-c3cnc(NC(=O)Oc4ccccc4)cc3C(F)(F)F)nn2c1)S(C)(=O)=O.
What is the InChIKey of phenyl N-[5-[6-[[2-[ethyl(methylsulfonyl)amino]ethyl-methylamino]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
The InChIKey is PUQRELVOEJWWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N8O5S/c1-4-40(47(3,43)44)11-10-38(2)19-21-16-25-28(39-12-14-45-15-13-39)36-27(37-41(25)20-21)23-18-34-26(17-24(23)30(31,32)33)35-29(42)46-22-8-6-5-7-9-22/h5-9,16-18,20H,4,10-15,19H2,1-3H3,(H,34,35,42).
What are the key properties of phenyl N-[5-[6-[[2-[ethyl(methylsulfonyl)amino]ethyl-methylamino]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
phenyl N-[5-[6-[[2-[ethyl(methylsulfonyl)amino]ethyl-methylamino]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate has a molecular weight of 676.72 g/mol, XLogP of 3.97, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[5-[6-[[2-[ethyl(methylsulfonyl)amino]ethyl-methylamino]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 123729638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).