1-[4-[4-amino-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]urea

C23H17F3N8O3 — CID 69412491

IUPAC1-[4-[4-amino-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESNC(=O)N(c1ccc(-c2c(-c3nc(CO)co3)cn3ncnc(N)c23)cc1)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C23H17F3N8O3/c24-23(25,26)13-5-6-29-17(7-13)34(22(28)36)15-3-1-12(2-4-15)18-16(21-32-14(9-35)10-37-21)8-33-19(18)20(27)30-11-31-33/h1-8,10-11,35H,9H2,(H2,28,36)(H2,27,30,31)
InChIKeyNGONYQWDPFUUCY-UHFFFAOYSA-N
MW510.44 g/mol
LogP3.76
Rot. Bonds5

About 1-[4-[4-amino-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]urea

1-[4-[4-amino-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 69412491) has the molecular formula C23H17F3N8O3 and a molecular weight of 510.44 g/mol. Its IUPAC name is 1-[4-[4-amino-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID69412491
Molecular FormulaC23H17F3N8O3
Molecular Weight510.44 g/mol
Exact Mass510.14
IUPAC Name1-[4-[4-amino-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESNC(=O)N(c1ccc(-c2c(-c3nc(CO)co3)cn3ncnc(N)c23)cc1)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C23H17F3N8O3/c24-23(25,26)13-5-6-29-17(7-13)34(22(28)36)15-3-1-12(2-4-15)18-16(21-32-14(9-35)10-37-21)8-33-19(18)20(27)30-11-31-33/h1-8,10-11,35H,9H2,(H2,28,36)(H2,27,30,31)
InChIKeyNGONYQWDPFUUCY-UHFFFAOYSA-N
XLogP3.76
TPSA161.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-amino-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[4-[4-amino-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]urea (CID 69412491) is 1-[4-[4-amino-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[4-[4-amino-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[4-[4-amino-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]urea is NC(=O)N(c1ccc(-c2c(-c3nc(CO)co3)cn3ncnc(N)c23)cc1)c1cc(C(F)(F)F)ccn1.
What is the InChIKey of 1-[4-[4-amino-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is NGONYQWDPFUUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N8O3/c24-23(25,26)13-5-6-29-17(7-13)34(22(28)36)15-3-1-12(2-4-15)18-16(21-32-14(9-35)10-37-21)8-33-19(18)20(27)30-11-31-33/h1-8,10-11,35H,9H2,(H2,28,36)(H2,27,30,31).
What are the key properties of 1-[4-[4-amino-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]urea?
1-[4-[4-amino-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 510.44 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 69412491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).