methyl-[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]carbamic acid

C25H31F3N8O5S — CID 118072634

IUPACmethyl-[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]carbamic acid
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N(C)C(=O)O)cc2C(F)(F)F)nn2cc(CN3CCN(S(C)(=O)=O)CC3)cc12
InChIInChI=1S/C25H31F3N8O5S/c1-16-15-41-9-8-35(16)23-20-10-17(13-33-4-6-34(7-5-33)42(3,39)40)14-36(20)31-22(30-23)18-12-29-21(32(2)24(37)38)11-19(18)25(26,27)28/h10-12,14,16H,4-9,13,15H2,1-3H3,(H,37,38)/t16-/m0/s1
InChIKeyOTYUWBKMJNLIMH-INIZCTEOSA-N
MW612.64 g/mol
LogP2.23
Rot. Bonds6

About methyl-[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]carbamic acid

methyl-[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]carbamic acid (PubChem CID 118072634) has the molecular formula C25H31F3N8O5S and a molecular weight of 612.64 g/mol. Its IUPAC name is methyl-[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]carbamic acid.

Molecular Properties

Compound Namemethyl-[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]carbamic acid
PubChem CID118072634
Molecular FormulaC25H31F3N8O5S
Molecular Weight612.64 g/mol
Exact Mass612.21
IUPAC Namemethyl-[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]carbamic acid
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N(C)C(=O)O)cc2C(F)(F)F)nn2cc(CN3CCN(S(C)(=O)=O)CC3)cc12
InChIInChI=1S/C25H31F3N8O5S/c1-16-15-41-9-8-35(16)23-20-10-17(13-33-4-6-34(7-5-33)42(3,39)40)14-36(20)31-22(30-23)18-12-29-21(32(2)24(37)38)11-19(18)25(26,27)28/h10-12,14,16H,4-9,13,15H2,1-3H3,(H,37,38)/t16-/m0/s1
InChIKeyOTYUWBKMJNLIMH-INIZCTEOSA-N
XLogP2.23
TPSA136.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.64
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl-[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]carbamic acid with MolForge

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Related Compounds

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 72550014
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
ethyl 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]carbamate
CID 72549796
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
methyl N-[5-[6-[[4-[2-(2-fluoroprop-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
CID 165136020
ethyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
CID 118084846
methyl N-[5-[6-[[4-[(Z)-1-hydroxy-4-oxohept-5-enyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
CID 174359394
1-[5-[6-[[4-[(Z)-1-hydroxy-4-oxohept-5-enyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-methylurea
CID 174359420
N-[5-[4-morpholin-4-yl-6-[[4-[(Z)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide
CID 164979516
methyl N-[5-[4-morpholin-4-yl-6-[[4-[2-(prop-2-enoylamino)pyridine-4-carbonyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
CID 165135989
N-[2-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]but-2-ynamide
CID 171758843
1-ethyl-3-[5-[7-methyl-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 146606137

Frequently Asked Questions

What is the IUPAC name of methyl-[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]carbamic acid?
The IUPAC name of methyl-[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]carbamic acid (CID 118072634) is methyl-[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]carbamic acid.
What is the SMILES notation for methyl-[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]carbamic acid?
The canonical SMILES for methyl-[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]carbamic acid is C[C@H]1COCCN1c1nc(-c2cnc(N(C)C(=O)O)cc2C(F)(F)F)nn2cc(CN3CCN(S(C)(=O)=O)CC3)cc12.
What is the InChIKey of methyl-[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]carbamic acid?
The InChIKey is OTYUWBKMJNLIMH-INIZCTEOSA-N. The full InChI is InChI=1S/C25H31F3N8O5S/c1-16-15-41-9-8-35(16)23-20-10-17(13-33-4-6-34(7-5-33)42(3,39)40)14-36(20)31-22(30-23)18-12-29-21(32(2)24(37)38)11-19(18)25(26,27)28/h10-12,14,16H,4-9,13,15H2,1-3H3,(H,37,38)/t16-/m0/s1.
What are the key properties of methyl-[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]carbamic acid?
methyl-[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]carbamic acid has a molecular weight of 612.64 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[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]carbamic acid is sourced from PubChem (CID 118072634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).