methyl 3-[4-amino-5-[(3R)-3-[[3-(2-aminoethoxy)-5-(difluoromethyl)thiophene-2-carbonyl]amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,5-dihydropyrrole-1-carboxylate

C25H30F2N8O4S — CID 178063981

IUPACmethyl 3-[4-amino-5-[(3R)-3-[[3-(2-aminoethoxy)-5-(difluoromethyl)thiophene-2-carbonyl]amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCOC(=O)N1CC=C(c2cc(N3CCC[C@@H](NC(=O)c4sc(C(F)F)cc4OCCN)C3)c3c(N)ncnn23)C1
InChIInChI=1S/C25H30F2N8O4S/c1-38-25(37)34-7-4-14(11-34)16-9-17(20-23(29)30-13-31-35(16)20)33-6-2-3-15(12-33)32-24(36)21-18(39-8-5-28)10-19(40-21)22(26)27/h4,9-10,13,15,22H,2-3,5-8,11-12,28H2,1H3,(H,32,36)(H2,29,30,31)/t15-/m1/s1
InChIKeyXOJKIGKPGAFKIU-OAHLLOKOSA-N
MW576.63 g/mol
LogP2.51
Rot. Bonds8

About methyl 3-[4-amino-5-[(3R)-3-[[3-(2-aminoethoxy)-5-(difluoromethyl)thiophene-2-carbonyl]amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,5-dihydropyrrole-1-carboxylate

methyl 3-[4-amino-5-[(3R)-3-[[3-(2-aminoethoxy)-5-(difluoromethyl)thiophene-2-carbonyl]amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 178063981) has the molecular formula C25H30F2N8O4S and a molecular weight of 576.63 g/mol. Its IUPAC name is methyl 3-[4-amino-5-[(3R)-3-[[3-(2-aminoethoxy)-5-(difluoromethyl)thiophene-2-carbonyl]amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-amino-5-[(3R)-3-[[3-(2-aminoethoxy)-5-(difluoromethyl)thiophene-2-carbonyl]amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID178063981
Molecular FormulaC25H30F2N8O4S
Molecular Weight576.63 g/mol
Exact Mass576.21
IUPAC Namemethyl 3-[4-amino-5-[(3R)-3-[[3-(2-aminoethoxy)-5-(difluoromethyl)thiophene-2-carbonyl]amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCOC(=O)N1CC=C(c2cc(N3CCC[C@@H](NC(=O)c4sc(C(F)F)cc4OCCN)C3)c3c(N)ncnn23)C1
InChIInChI=1S/C25H30F2N8O4S/c1-38-25(37)34-7-4-14(11-34)16-9-17(20-23(29)30-13-31-35(16)20)33-6-2-3-15(12-33)32-24(36)21-18(39-8-5-28)10-19(40-21)22(26)27/h4,9-10,13,15,22H,2-3,5-8,11-12,28H2,1H3,(H,32,36)(H2,29,30,31)/t15-/m1/s1
InChIKeyXOJKIGKPGAFKIU-OAHLLOKOSA-N
XLogP2.51
TPSA153.34 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.63
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl 3-[4-amino-5-[(3R)-3-[[3-(2-aminoethoxy)-5-(difluoromethyl)thiophene-2-carbonyl]amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,5-dihydropyrrole-1-carboxylate with MolForge

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Related Compounds

N-[(3R)-1-[4-amino-7-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-(difluoromethyl)-3-morpholin-4-ylthiophene-2-carboxamide
CID 178063928
N-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-3-(hydroxymethyl)-5-methylthiophene-2-carboxamide
CID 178063792
N-[(3R)-1-[4-amino-7-[6-methoxy-5-(methylcarbamoyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-4-[4-(dimethylamino)cyclohexyl]oxy-2-methyl-1,3-thiazole-5-carboxamide
CID 178063961
tert-butyl 3-[4-[4-amino-5-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]triazol-1-yl]propanoate
CID 178063864
N-[(3R)-1-[4-amino-7-(2-methoxypyrimidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methyl-4-[4-(2-methylbutan-2-ylamino)cyclohexyl]oxy-1,3-thiazole-5-carboxamide
CID 178063810
N-[(3R)-1-[4-amino-7-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-chlorothiophene-2-carboxamide
CID 178063945
3-(difluoromethoxy)-N-[(3R)-1-(2-methoxyethyl)piperidin-3-yl]-5-methylthiophene-2-carboxamide
CID 96547519
N-[(3R)-1-[4-amino-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methoxy-N-methylpyridine-4-carboxamide
CID 178063916
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-methoxythiophene-2-carboxamide
CID 86965351
4-amino-7-(2-methoxy-4-pyridinyl)-N-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 71225066
tert-butyl N-[1-[6-(difluoromethyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 126850026
4-amino-7-(2-methoxy-4-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 71225265

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-amino-5-[(3R)-3-[[3-(2-aminoethoxy)-5-(difluoromethyl)thiophene-2-carbonyl]amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of methyl 3-[4-amino-5-[(3R)-3-[[3-(2-aminoethoxy)-5-(difluoromethyl)thiophene-2-carbonyl]amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,5-dihydropyrrole-1-carboxylate (CID 178063981) is methyl 3-[4-amino-5-[(3R)-3-[[3-(2-aminoethoxy)-5-(difluoromethyl)thiophene-2-carbonyl]amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for methyl 3-[4-amino-5-[(3R)-3-[[3-(2-aminoethoxy)-5-(difluoromethyl)thiophene-2-carbonyl]amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for methyl 3-[4-amino-5-[(3R)-3-[[3-(2-aminoethoxy)-5-(difluoromethyl)thiophene-2-carbonyl]amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,5-dihydropyrrole-1-carboxylate is COC(=O)N1CC=C(c2cc(N3CCC[C@@H](NC(=O)c4sc(C(F)F)cc4OCCN)C3)c3c(N)ncnn23)C1.
What is the InChIKey of methyl 3-[4-amino-5-[(3R)-3-[[3-(2-aminoethoxy)-5-(difluoromethyl)thiophene-2-carbonyl]amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is XOJKIGKPGAFKIU-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H30F2N8O4S/c1-38-25(37)34-7-4-14(11-34)16-9-17(20-23(29)30-13-31-35(16)20)33-6-2-3-15(12-33)32-24(36)21-18(39-8-5-28)10-19(40-21)22(26)27/h4,9-10,13,15,22H,2-3,5-8,11-12,28H2,1H3,(H,32,36)(H2,29,30,31)/t15-/m1/s1.
What are the key properties of methyl 3-[4-amino-5-[(3R)-3-[[3-(2-aminoethoxy)-5-(difluoromethyl)thiophene-2-carbonyl]amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,5-dihydropyrrole-1-carboxylate?
methyl 3-[4-amino-5-[(3R)-3-[[3-(2-aminoethoxy)-5-(difluoromethyl)thiophene-2-carbonyl]amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 576.63 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-amino-5-[(3R)-3-[[3-(2-aminoethoxy)-5-(difluoromethyl)thiophene-2-carbonyl]amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 178063981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).