1-ethyl-3-[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]urea

C26H34F3N9O4S — CID 72550015

IUPAC1-ethyl-3-[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]urea
SMILESCCNC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOC[C@@H]3C)c3cc(CN4CCN(S(C)(=O)=O)CC4)cn3n2)cn1
InChIInChI=1S/C26H34F3N9O4S/c1-4-30-25(39)32-22-12-20(26(27,28)29)19(13-31-22)23-33-24(37-9-10-42-16-17(37)2)21-11-18(15-38(21)34-23)14-35-5-7-36(8-6-35)43(3,40)41/h11-13,15,17H,4-10,14,16H2,1-3H3,(H2,30,31,32,39)/t17-/m0/s1
InChIKeyYMBRIXBDCGICBZ-KRWDZBQOSA-N
MW625.68 g/mol
LogP2.25
Rot. Bonds7

About 1-ethyl-3-[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]urea

1-ethyl-3-[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]urea (PubChem CID 72550015) has the molecular formula C26H34F3N9O4S and a molecular weight of 625.68 g/mol. Its IUPAC name is 1-ethyl-3-[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]urea.

Molecular Properties

Compound Name1-ethyl-3-[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]urea
PubChem CID72550015
Molecular FormulaC26H34F3N9O4S
Molecular Weight625.68 g/mol
Exact Mass625.24
IUPAC Name1-ethyl-3-[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]urea
SMILESCCNC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOC[C@@H]3C)c3cc(CN4CCN(S(C)(=O)=O)CC4)cn3n2)cn1
InChIInChI=1S/C26H34F3N9O4S/c1-4-30-25(39)32-22-12-20(26(27,28)29)19(13-31-22)23-33-24(37-9-10-42-16-17(37)2)21-11-18(15-38(21)34-23)14-35-5-7-36(8-6-35)43(3,40)41/h11-13,15,17H,4-10,14,16H2,1-3H3,(H2,30,31,32,39)/t17-/m0/s1
InChIKeyYMBRIXBDCGICBZ-KRWDZBQOSA-N
XLogP2.25
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.68
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-ethyl-3-[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]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[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]urea?
The IUPAC name of 1-ethyl-3-[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]urea (CID 72550015) is 1-ethyl-3-[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]urea.
What is the SMILES notation for 1-ethyl-3-[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]urea?
The canonical SMILES for 1-ethyl-3-[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]urea is CCNC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOC[C@@H]3C)c3cc(CN4CCN(S(C)(=O)=O)CC4)cn3n2)cn1.
What is the InChIKey of 1-ethyl-3-[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]urea?
The InChIKey is YMBRIXBDCGICBZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H34F3N9O4S/c1-4-30-25(39)32-22-12-20(26(27,28)29)19(13-31-22)23-33-24(37-9-10-42-16-17(37)2)21-11-18(15-38(21)34-23)14-35-5-7-36(8-6-35)43(3,40)41/h11-13,15,17H,4-10,14,16H2,1-3H3,(H2,30,31,32,39)/t17-/m0/s1.
What are the key properties of 1-ethyl-3-[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]urea?
1-ethyl-3-[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]urea has a molecular weight of 625.68 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[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]urea is sourced from PubChem (CID 72550015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).