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

C21H18F3N7O3 — CID 11561921

IUPAC1-[4-[4-amino-6-(1,2-dihydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESNc1ncnn2cc(C(O)CO)c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C21H18F3N7O3/c22-21(23,24)12-5-6-26-16(7-12)30-20(34)29-13-3-1-11(2-4-13)17-14(15(33)9-32)8-31-18(17)19(25)27-10-28-31/h1-8,10,15,32-33H,9H2,(H2,25,27,28)(H2,26,29,30,34)
InChIKeyZSEGSIJZCDNZQC-UHFFFAOYSA-N
MW473.42 g/mol
LogP3.06
Rot. Bonds5

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

1-[4-[4-amino-6-(1,2-dihydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 11561921) has the molecular formula C21H18F3N7O3 and a molecular weight of 473.42 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(1,2-dihydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(1,2-dihydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID11561921
Molecular FormulaC21H18F3N7O3
Molecular Weight473.42 g/mol
Exact Mass473.14
IUPAC Name1-[4-[4-amino-6-(1,2-dihydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESNc1ncnn2cc(C(O)CO)c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C21H18F3N7O3/c22-21(23,24)12-5-6-26-16(7-12)30-20(34)29-13-3-1-11(2-4-13)17-14(15(33)9-32)8-31-18(17)19(25)27-10-28-31/h1-8,10,15,32-33H,9H2,(H2,25,27,28)(H2,26,29,30,34)
InChIKeyZSEGSIJZCDNZQC-UHFFFAOYSA-N
XLogP3.06
TPSA150.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 53.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-(1,2-dihydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[4-[4-amino-6-(1,2-dihydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (CID 11561921) is 1-[4-[4-amino-6-(1,2-dihydroxyethyl)pyrrolo[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-6-(1,2-dihydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[4-[4-amino-6-(1,2-dihydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is Nc1ncnn2cc(C(O)CO)c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of 1-[4-[4-amino-6-(1,2-dihydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is ZSEGSIJZCDNZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O3/c22-21(23,24)12-5-6-26-16(7-12)30-20(34)29-13-3-1-11(2-4-13)17-14(15(33)9-32)8-31-18(17)19(25)27-10-28-31/h1-8,10,15,32-33H,9H2,(H2,25,27,28)(H2,26,29,30,34).
What are the key properties of 1-[4-[4-amino-6-(1,2-dihydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
1-[4-[4-amino-6-(1,2-dihydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 473.42 g/mol, XLogP of 3.06, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-(1,2-dihydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 11561921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).