4-[[[4-[4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoic acid

C26H25ClFN5O3 — CID 21049461

IUPAC4-[[[4-[4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CCC(Oc3ccn4ncnc(Nc5ccc(F)c(Cl)c5)c34)CC2)cc1
InChIInChI=1S/C26H25ClFN5O3/c27-21-13-19(7-10-22(21)28)32-25-24-23(11-12-33(24)31-15-30-25)36-20-8-5-18(6-9-20)29-14-16-1-3-17(4-2-16)26(34)35/h1-4,7,10-13,15,18,20,29H,5-6,8-9,14H2,(H,34,35)(H,30,31,32)
InChIKeyDOSOPMRRYSMFDS-UHFFFAOYSA-N
MW509.97 g/mol
LogP5.44
Rot. Bonds8

About 4-[[[4-[4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoic acid

4-[[[4-[4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoic acid (PubChem CID 21049461) has the molecular formula C26H25ClFN5O3 and a molecular weight of 509.97 g/mol. Its IUPAC name is 4-[[[4-[4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoic acid
PubChem CID21049461
Molecular FormulaC26H25ClFN5O3
Molecular Weight509.97 g/mol
Exact Mass509.16
IUPAC Name4-[[[4-[4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CCC(Oc3ccn4ncnc(Nc5ccc(F)c(Cl)c5)c34)CC2)cc1
InChIInChI=1S/C26H25ClFN5O3/c27-21-13-19(7-10-22(21)28)32-25-24-23(11-12-33(24)31-15-30-25)36-20-8-5-18(6-9-20)29-14-16-1-3-17(4-2-16)26(34)35/h1-4,7,10-13,15,18,20,29H,5-6,8-9,14H2,(H,34,35)(H,30,31,32)
InChIKeyDOSOPMRRYSMFDS-UHFFFAOYSA-N
XLogP5.44
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.97
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoic acid (CID 21049461) is 4-[[[4-[4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC2CCC(Oc3ccn4ncnc(Nc5ccc(F)c(Cl)c5)c34)CC2)cc1.
What is the InChIKey of 4-[[[4-[4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoic acid?
The InChIKey is DOSOPMRRYSMFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O3/c27-21-13-19(7-10-22(21)28)32-25-24-23(11-12-33(24)31-15-30-25)36-20-8-5-18(6-9-20)29-14-16-1-3-17(4-2-16)26(34)35/h1-4,7,10-13,15,18,20,29H,5-6,8-9,14H2,(H,34,35)(H,30,31,32).
What are the key properties of 4-[[[4-[4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoic acid?
4-[[[4-[4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoic acid has a molecular weight of 509.97 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoic acid is sourced from PubChem (CID 21049461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).