methanesulfonic acid;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate

C26H35F3N8O8S2 — CID 72550230

IUPACmethanesulfonic acid;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOC[C@@H]3C)c3cc(CN4CCN(S(C)(=O)=O)CC4)cn3n2)cn1.CS(=O)(=O)O
InChIInChI=1S/C25H31F3N8O5S.CH4O3S/c1-16-15-41-9-8-35(16)23-20-10-17(13-33-4-6-34(7-5-33)42(3,38)39)14-36(20)32-22(31-23)18-12-29-21(30-24(37)40-2)11-19(18)25(26,27)28;1-5(2,3)4/h10-12,14,16H,4-9,13,15H2,1-3H3,(H,29,30,37);1H3,(H,2,3,4)/t16-;/m0./s1
InChIKeyKTWODYBGGZCJBD-NTISSMGPSA-N
MW708.74 g/mol
LogP1.79
Rot. Bonds6

About methanesulfonic acid;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate

methanesulfonic acid;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (PubChem CID 72550230) has the molecular formula C26H35F3N8O8S2 and a molecular weight of 708.74 g/mol. Its IUPAC name is methanesulfonic acid;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethanesulfonic acid;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
PubChem CID72550230
Molecular FormulaC26H35F3N8O8S2
Molecular Weight708.74 g/mol
Exact Mass708.20
IUPAC Namemethanesulfonic acid;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOC[C@@H]3C)c3cc(CN4CCN(S(C)(=O)=O)CC4)cn3n2)cn1.CS(=O)(=O)O
InChIInChI=1S/C25H31F3N8O5S.CH4O3S/c1-16-15-41-9-8-35(16)23-20-10-17(13-33-4-6-34(7-5-33)42(3,38)39)14-36(20)32-22(31-23)18-12-29-21(30-24(37)40-2)11-19(18)25(26,27)28;1-5(2,3)4/h10-12,14,16H,4-9,13,15H2,1-3H3,(H,29,30,37);1H3,(H,2,3,4)/t16-;/m0./s1
InChIKeyKTWODYBGGZCJBD-NTISSMGPSA-N
XLogP1.79
TPSA188.87 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.74
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methanesulfonic acid;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[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
5-[2-(4-Methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-pyrazolo[1,5-a]pyrazin-6-yl]-pyrimidin-2-ylamine
CID 67294297
1-(4-Fluorophenyl)-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea
CID 72549107
5-(6-((4-(Methylsulfonyl)piperazin-1-yl)methyl)-4-morpholinopyrrolo [2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 72549554
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
CID 72549793
CID 72549793
1-Ethyl-3-(5-(6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-morpholino pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)pyridin-2-yl)urea
CID 72549794
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
(S)-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-amine
CID 72550013
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
1-Methyl-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea
CID 162666109
(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

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
The IUPAC name of methanesulfonic acid;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (CID 72550230) is methanesulfonic acid;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate.
What is the SMILES notation for methanesulfonic acid;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
The canonical SMILES for methanesulfonic acid;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is COC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOC[C@@H]3C)c3cc(CN4CCN(S(C)(=O)=O)CC4)cn3n2)cn1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
The InChIKey is KTWODYBGGZCJBD-NTISSMGPSA-N. The full InChI is InChI=1S/C25H31F3N8O5S.CH4O3S/c1-16-15-41-9-8-35(16)23-20-10-17(13-33-4-6-34(7-5-33)42(3,38)39)14-36(20)32-22(31-23)18-12-29-21(30-24(37)40-2)11-19(18)25(26,27)28;1-5(2,3)4/h10-12,14,16H,4-9,13,15H2,1-3H3,(H,29,30,37);1H3,(H,2,3,4)/t16-;/m0./s1.
What are the key properties of methanesulfonic acid;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
methanesulfonic acid;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate has a molecular weight of 708.74 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 72550230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).