[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-morpholin-4-ylmethanone

C27H38F3N5O3 — CID 155178771

IUPAC[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-morpholin-4-ylmethanone
SMILESC[C@@H](CC(F)(F)F)Nc1ncc2c(C3CCC(C(=O)N4CCOCC4)CC3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C27H38F3N5O3/c1-17(15-27(28,29)30)32-26-31-16-24-22(14-23(35(24)33-26)19-6-8-21(36)9-7-19)18-2-4-20(5-3-18)25(37)34-10-12-38-13-11-34/h14,16-21,36H,2-13,15H2,1H3,(H,32,33)/t17-,18?,19?,20?,21?/m0/s1
InChIKeyKPYXCKOADMQCQW-OXAFFQKASA-N
MW537.63 g/mol
LogP4.63
Rot. Bonds6

About [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-morpholin-4-ylmethanone

[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-morpholin-4-ylmethanone (PubChem CID 155178771) has the molecular formula C27H38F3N5O3 and a molecular weight of 537.63 g/mol. Its IUPAC name is [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-morpholin-4-ylmethanone
PubChem CID155178771
Molecular FormulaC27H38F3N5O3
Molecular Weight537.63 g/mol
Exact Mass537.29
IUPAC Name[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-morpholin-4-ylmethanone
SMILESC[C@@H](CC(F)(F)F)Nc1ncc2c(C3CCC(C(=O)N4CCOCC4)CC3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C27H38F3N5O3/c1-17(15-27(28,29)30)32-26-31-16-24-22(14-23(35(24)33-26)19-6-8-21(36)9-7-19)18-2-4-20(5-3-18)25(37)34-10-12-38-13-11-34/h14,16-21,36H,2-13,15H2,1H3,(H,32,33)/t17-,18?,19?,20?,21?/m0/s1
InChIKeyKPYXCKOADMQCQW-OXAFFQKASA-N
XLogP4.63
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.63
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-morpholin-4-ylmethanone (CID 155178771) is [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-morpholin-4-ylmethanone is C[C@@H](CC(F)(F)F)Nc1ncc2c(C3CCC(C(=O)N4CCOCC4)CC3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-morpholin-4-ylmethanone?
The InChIKey is KPYXCKOADMQCQW-OXAFFQKASA-N. The full InChI is InChI=1S/C27H38F3N5O3/c1-17(15-27(28,29)30)32-26-31-16-24-22(14-23(35(24)33-26)19-6-8-21(36)9-7-19)18-2-4-20(5-3-18)25(37)34-10-12-38-13-11-34/h14,16-21,36H,2-13,15H2,1H3,(H,32,33)/t17-,18?,19?,20?,21?/m0/s1.
What are the key properties of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-morpholin-4-ylmethanone?
[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-morpholin-4-ylmethanone has a molecular weight of 537.63 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 155178771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).