4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C27H34F3N5O2 — CID 155178898

IUPAC4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESC[C@@H](CC(F)(F)F)Nc1ncc2c(-c3ccc(CN4CCOCC4)cc3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C27H34F3N5O2/c1-18(15-27(28,29)30)32-26-31-16-25-23(14-24(35(25)33-26)21-6-8-22(36)9-7-21)20-4-2-19(3-5-20)17-34-10-12-37-13-11-34/h2-5,14,16,18,21-22,36H,6-13,15,17H2,1H3,(H,32,33)/t18-,21?,22?/m0/s1
InChIKeyRQNIOCBXGGNEKZ-XTWGIRIWSA-N
MW517.60 g/mol
LogP5.00
Rot. Bonds7

About 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178898) has the molecular formula C27H34F3N5O2 and a molecular weight of 517.60 g/mol. Its IUPAC name is 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID155178898
Molecular FormulaC27H34F3N5O2
Molecular Weight517.60 g/mol
Exact Mass517.27
IUPAC Name4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESC[C@@H](CC(F)(F)F)Nc1ncc2c(-c3ccc(CN4CCOCC4)cc3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C27H34F3N5O2/c1-18(15-27(28,29)30)32-26-31-16-25-23(14-24(35(25)33-26)21-6-8-22(36)9-7-21)20-4-2-19(3-5-20)17-34-10-12-37-13-11-34/h2-5,14,16,18,21-22,36H,6-13,15,17H2,1H3,(H,32,33)/t18-,21?,22?/m0/s1
InChIKeyRQNIOCBXGGNEKZ-XTWGIRIWSA-N
XLogP5.00
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]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-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178898) is 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3ccc(CN4CCOCC4)cc3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is RQNIOCBXGGNEKZ-XTWGIRIWSA-N. The full InChI is InChI=1S/C27H34F3N5O2/c1-18(15-27(28,29)30)32-26-31-16-25-23(14-24(35(25)33-26)21-6-8-22(36)9-7-21)20-4-2-19(3-5-20)17-34-10-12-37-13-11-34/h2-5,14,16,18,21-22,36H,6-13,15,17H2,1H3,(H,32,33)/t18-,21?,22?/m0/s1.
What are the key properties of 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 517.60 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).