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

C27H26F3N9O3 — CID 71188195

IUPAC1-[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
SMILESNC1=NC=NN2C(CN3CCOCC3)=C(c3cnco3)C(c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)cc3)C12
InChIInChI=1S/C27H26F3N9O3/c28-27(29,30)17-5-6-33-21(11-17)37-26(40)36-18-3-1-16(2-4-18)22-23(20-12-32-15-42-20)19(13-38-7-9-41-10-8-38)39-24(22)25(31)34-14-35-39/h1-6,11-12,14-15,22,24H,7-10,13H2,(H2,31,34,35)(H2,33,36,37,40)
InChIKeyRFDPFLJJXMMORY-UHFFFAOYSA-N
MW581.56 g/mol
LogP3.56
Rot. Bonds6

About 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

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 (PubChem CID 71188195) has the molecular formula C27H26F3N9O3 and a molecular weight of 581.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID71188195
Molecular FormulaC27H26F3N9O3
Molecular Weight581.56 g/mol
Exact Mass581.21
IUPAC Name1-[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
SMILESNC1=NC=NN2C(CN3CCOCC3)=C(c3cnco3)C(c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)cc3)C12
InChIInChI=1S/C27H26F3N9O3/c28-27(29,30)17-5-6-33-21(11-17)37-26(40)36-18-3-1-16(2-4-18)22-23(20-12-32-15-42-20)19(13-38-7-9-41-10-8-38)39-24(22)25(31)34-14-35-39/h1-6,11-12,14-15,22,24H,7-10,13H2,(H2,31,34,35)(H2,33,36,37,40)
InChIKeyRFDPFLJJXMMORY-UHFFFAOYSA-N
XLogP3.56
TPSA146.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.56
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC1=NC=NN2C(CN3CCOCC3)=C(c3cnco3)C(c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)cc3)C12.
What is the InChIKey of 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?
The InChIKey is RFDPFLJJXMMORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N9O3/c28-27(29,30)17-5-6-33-21(11-17)37-26(40)36-18-3-1-16(2-4-18)22-23(20-12-32-15-42-20)19(13-38-7-9-41-10-8-38)39-24(22)25(31)34-14-35-39/h1-6,11-12,14-15,22,24H,7-10,13H2,(H2,31,34,35)(H2,33,36,37,40).
What are the key properties of 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?
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 has a molecular weight of 581.56 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71188195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).