N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzamide

C26H23F5N6O3 — CID 139317928

IUPACN-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzamide
SMILESCOc1ccc(Oc2nc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F
InChIInChI=1S/C26H23F5N6O3/c1-13-11-14(3-6-16(13)24(38)34-15-4-5-15)17-12-33-23-22(32-10-9-26(29,30)31)35-25(36-37(17)23)40-19-8-7-18(39-2)20(27)21(19)28/h3,6-8,11-12,15H,4-5,9-10H2,1-2H3,(H,34,38)(H,32,35,36)
InChIKeyJMZXUKRNNCWQNP-UHFFFAOYSA-N
MW562.50 g/mol
LogP5.44
Rot. Bonds9

About N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzamide

N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzamide (PubChem CID 139317928) has the molecular formula C26H23F5N6O3 and a molecular weight of 562.50 g/mol. Its IUPAC name is N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzamide
PubChem CID139317928
Molecular FormulaC26H23F5N6O3
Molecular Weight562.50 g/mol
Exact Mass562.18
IUPAC NameN-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzamide
SMILESCOc1ccc(Oc2nc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F
InChIInChI=1S/C26H23F5N6O3/c1-13-11-14(3-6-16(13)24(38)34-15-4-5-15)17-12-33-23-22(32-10-9-26(29,30)31)35-25(36-37(17)23)40-19-8-7-18(39-2)20(27)21(19)28/h3,6-8,11-12,15H,4-5,9-10H2,1-2H3,(H,34,38)(H,32,35,36)
InChIKeyJMZXUKRNNCWQNP-UHFFFAOYSA-N
XLogP5.44
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.50
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzamide (CID 139317928) is N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzamide is COc1ccc(Oc2nc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F.
What is the InChIKey of N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzamide?
The InChIKey is JMZXUKRNNCWQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N6O3/c1-13-11-14(3-6-16(13)24(38)34-15-4-5-15)17-12-33-23-22(32-10-9-26(29,30)31)35-25(36-37(17)23)40-19-8-7-18(39-2)20(27)21(19)28/h3,6-8,11-12,15H,4-5,9-10H2,1-2H3,(H,34,38)(H,32,35,36).
What are the key properties of N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzamide?
N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzamide has a molecular weight of 562.50 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzamide is sourced from PubChem (CID 139317928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).