4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C24H29F3N6O2 — CID 155178535

IUPAC4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESOC1CCC(c2cc(-c3ccnc(N4CCOCC4)c3)c3cnc(NCCC(F)(F)F)nn23)CC1
InChIInChI=1S/C24H29F3N6O2/c25-24(26,27)6-8-29-23-30-15-21-19(14-20(33(21)31-23)16-1-3-18(34)4-2-16)17-5-7-28-22(13-17)32-9-11-35-12-10-32/h5,7,13-16,18,34H,1-4,6,8-12H2,(H,29,31)
InChIKeyXRSZYCAOPGBGSV-UHFFFAOYSA-N
MW490.53 g/mol
LogP4.01
Rot. Bonds6

About 4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178535) has the molecular formula C24H29F3N6O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID155178535
Molecular FormulaC24H29F3N6O2
Molecular Weight490.53 g/mol
Exact Mass490.23
IUPAC Name4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESOC1CCC(c2cc(-c3ccnc(N4CCOCC4)c3)c3cnc(NCCC(F)(F)F)nn23)CC1
InChIInChI=1S/C24H29F3N6O2/c25-24(26,27)6-8-29-23-30-15-21-19(14-20(33(21)31-23)16-1-3-18(34)4-2-16)17-5-7-28-22(13-17)32-9-11-35-12-10-32/h5,7,13-16,18,34H,1-4,6,8-12H2,(H,29,31)
InChIKeyXRSZYCAOPGBGSV-UHFFFAOYSA-N
XLogP4.01
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178535) is 4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is OC1CCC(c2cc(-c3ccnc(N4CCOCC4)c3)c3cnc(NCCC(F)(F)F)nn23)CC1.
What is the InChIKey of 4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is XRSZYCAOPGBGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O2/c25-24(26,27)6-8-29-23-30-15-21-19(14-20(33(21)31-23)16-1-3-18(34)4-2-16)17-5-7-28-22(13-17)32-9-11-35-12-10-32/h5,7,13-16,18,34H,1-4,6,8-12H2,(H,29,31).
What are the key properties of 4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 490.53 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).