1-[4-[(4aS)-4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea

C26H28F3N9O3 — CID 143480072

IUPAC1-[4-[(4aS)-4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCOCC1=C(CN2CCNC(=O)C2)N2N=CN=C(N)[C@@H]2C1c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccn2)cc1
InChIInChI=1S/C26H28F3N9O3/c1-41-13-18-19(11-37-9-8-32-21(39)12-37)38-23(24(30)33-14-34-38)22(18)15-2-4-17(5-3-15)35-25(40)36-20-10-16(6-7-31-20)26(27,28)29/h2-7,10,14,22-23H,8-9,11-13H2,1H3,(H,32,39)(H2,30,33,34)(H2,31,35,36,40)/t22?,23-/m0/s1
InChIKeyNGZAYGGGLGOAEY-WCSIJFPASA-N
MW571.56 g/mol
LogP2.16
Rot. Bonds7

About 1-[4-[(4aS)-4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea

1-[4-[(4aS)-4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 143480072) has the molecular formula C26H28F3N9O3 and a molecular weight of 571.56 g/mol. Its IUPAC name is 1-[4-[(4aS)-4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-[(4aS)-4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID143480072
Molecular FormulaC26H28F3N9O3
Molecular Weight571.56 g/mol
Exact Mass571.23
IUPAC Name1-[4-[(4aS)-4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCOCC1=C(CN2CCNC(=O)C2)N2N=CN=C(N)[C@@H]2C1c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccn2)cc1
InChIInChI=1S/C26H28F3N9O3/c1-41-13-18-19(11-37-9-8-32-21(39)12-37)38-23(24(30)33-14-34-38)22(18)15-2-4-17(5-3-15)35-25(40)36-20-10-16(6-7-31-20)26(27,28)29/h2-7,10,14,22-23H,8-9,11-13H2,1H3,(H,32,39)(H2,30,33,34)(H2,31,35,36,40)/t22?,23-/m0/s1
InChIKeyNGZAYGGGLGOAEY-WCSIJFPASA-N
XLogP2.16
TPSA149.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.56
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[4-[(4aS)-4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea with MolForge

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Related Compounds

1-[4-[4-amino-7-(morpholin-4-ylmethyl)-6-(1,3-oxazol-5-yl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
CID 71188195
1-[4-[4-amino-6-[(2-methoxyethylamino)methyl]-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 67992632
N-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide
CID 16778689
ethyl N-[2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 158965485
1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 71190737
2-(methoxymethyl)-7-N-[4-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyrimidine-3,7-dicarboxamide
CID 172615225
4-[2-[2-ethoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-2-one
CID 60587676
1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
CID 23653489
1-[4-[4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 69325945
1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methoxyphenyl)urea
CID 2781465
CID 87092068
CID 87092068
1-[4-[2-[N-(aminomethylidene)carbamimidoyl]-5-[(3-oxopiperazin-1-yl)methyl]-1H-pyrrol-3-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 173497321

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4aS)-4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[4-[(4aS)-4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (CID 143480072) is 1-[4-[(4aS)-4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[4-[(4aS)-4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[4-[(4aS)-4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is COCC1=C(CN2CCNC(=O)C2)N2N=CN=C(N)[C@@H]2C1c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccn2)cc1.
What is the InChIKey of 1-[4-[(4aS)-4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is NGZAYGGGLGOAEY-WCSIJFPASA-N. The full InChI is InChI=1S/C26H28F3N9O3/c1-41-13-18-19(11-37-9-8-32-21(39)12-37)38-23(24(30)33-14-34-38)22(18)15-2-4-17(5-3-15)35-25(40)36-20-10-16(6-7-31-20)26(27,28)29/h2-7,10,14,22-23H,8-9,11-13H2,1H3,(H,32,39)(H2,30,33,34)(H2,31,35,36,40)/t22?,23-/m0/s1.
What are the key properties of 1-[4-[(4aS)-4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
1-[4-[(4aS)-4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 571.56 g/mol, XLogP of 2.16, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4aS)-4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 143480072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).