1-[4-[4-(1-aminocyclopropyl)-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-ethylphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea

C25H24F3N7O — CID 174524958

IUPAC1-[4-[4-(1-aminocyclopropyl)-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-ethylphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
SMILESCCc1cc(-c2c(C)cn3ncnc(C4(N)CC4)c23)ccc1NC(=O)Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C25H24F3N7O/c1-3-15-11-16(20-14(2)12-35-21(20)22(30-13-31-35)24(29)9-10-24)7-8-17(15)32-23(36)34-19-6-4-5-18(33-19)25(26,27)28/h4-8,11-13H,3,9-10,29H2,1-2H3,(H2,32,33,34,36)
InChIKeyIMCBNPLLNJMKHI-UHFFFAOYSA-N
MW495.51 g/mol
LogP5.27
Rot. Bonds5

About 1-[4-[4-(1-aminocyclopropyl)-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-ethylphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea

1-[4-[4-(1-aminocyclopropyl)-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-ethylphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 174524958) has the molecular formula C25H24F3N7O and a molecular weight of 495.51 g/mol. Its IUPAC name is 1-[4-[4-(1-aminocyclopropyl)-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-ethylphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-[4-(1-aminocyclopropyl)-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-ethylphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID174524958
Molecular FormulaC25H24F3N7O
Molecular Weight495.51 g/mol
Exact Mass495.20
IUPAC Name1-[4-[4-(1-aminocyclopropyl)-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-ethylphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
SMILESCCc1cc(-c2c(C)cn3ncnc(C4(N)CC4)c23)ccc1NC(=O)Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C25H24F3N7O/c1-3-15-11-16(20-14(2)12-35-21(20)22(30-13-31-35)24(29)9-10-24)7-8-17(15)32-23(36)34-19-6-4-5-18(33-19)25(26,27)28/h4-8,11-13H,3,9-10,29H2,1-2H3,(H2,32,33,34,36)
InChIKeyIMCBNPLLNJMKHI-UHFFFAOYSA-N
XLogP5.27
TPSA110.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.51
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-(1-aminocyclopropyl)-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-ethylphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-aminocyclopropyl)-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-ethylphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[4-[4-(1-aminocyclopropyl)-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-ethylphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea (CID 174524958) is 1-[4-[4-(1-aminocyclopropyl)-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-ethylphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[4-[4-(1-aminocyclopropyl)-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-ethylphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[4-[4-(1-aminocyclopropyl)-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-ethylphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea is CCc1cc(-c2c(C)cn3ncnc(C4(N)CC4)c23)ccc1NC(=O)Nc1cccc(C(F)(F)F)n1.
What is the InChIKey of 1-[4-[4-(1-aminocyclopropyl)-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-ethylphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is IMCBNPLLNJMKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O/c1-3-15-11-16(20-14(2)12-35-21(20)22(30-13-31-35)24(29)9-10-24)7-8-17(15)32-23(36)34-19-6-4-5-18(33-19)25(26,27)28/h4-8,11-13H,3,9-10,29H2,1-2H3,(H2,32,33,34,36).
What are the key properties of 1-[4-[4-(1-aminocyclopropyl)-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-ethylphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
1-[4-[4-(1-aminocyclopropyl)-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-ethylphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 495.51 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1-aminocyclopropyl)-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-ethylphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 174524958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).