[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-morpholin-4-ylmethanone

C26H31F3N6O3 — CID 155178636

IUPAC[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-morpholin-4-ylmethanone
SMILESC[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cncc(C(=O)N4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C26H31F3N6O3/c1-16(12-26(27,28)29)32-25-31-15-23-21(11-22(35(23)33-25)17-2-4-20(36)5-3-17)18-10-19(14-30-13-18)24(37)34-6-8-38-9-7-34/h10-11,13-17,20,36H,2-9,12H2,1H3,(H,32,33)/t16-,17?,20?/m0/s1
InChIKeyHYICQCZVVFVKPR-VXESANQCSA-N
MW532.57 g/mol
LogP4.03
Rot. Bonds6

About [5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-morpholin-4-ylmethanone

[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-morpholin-4-ylmethanone (PubChem CID 155178636) has the molecular formula C26H31F3N6O3 and a molecular weight of 532.57 g/mol. Its IUPAC name is [5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-morpholin-4-ylmethanone
PubChem CID155178636
Molecular FormulaC26H31F3N6O3
Molecular Weight532.57 g/mol
Exact Mass532.24
IUPAC Name[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-morpholin-4-ylmethanone
SMILESC[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cncc(C(=O)N4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C26H31F3N6O3/c1-16(12-26(27,28)29)32-25-31-15-23-21(11-22(35(23)33-25)17-2-4-20(36)5-3-17)18-10-19(14-30-13-18)24(37)34-6-8-38-9-7-34/h10-11,13-17,20,36H,2-9,12H2,1H3,(H,32,33)/t16-,17?,20?/m0/s1
InChIKeyHYICQCZVVFVKPR-VXESANQCSA-N
XLogP4.03
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.57
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-morpholin-4-ylmethanone?
The IUPAC name of [5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-morpholin-4-ylmethanone (CID 155178636) is [5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-morpholin-4-ylmethanone is C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cncc(C(=O)N4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of [5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-morpholin-4-ylmethanone?
The InChIKey is HYICQCZVVFVKPR-VXESANQCSA-N. The full InChI is InChI=1S/C26H31F3N6O3/c1-16(12-26(27,28)29)32-25-31-15-23-21(11-22(35(23)33-25)17-2-4-20(36)5-3-17)18-10-19(14-30-13-18)24(37)34-6-8-38-9-7-34/h10-11,13-17,20,36H,2-9,12H2,1H3,(H,32,33)/t16-,17?,20?/m0/s1.
What are the key properties of [5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-morpholin-4-ylmethanone?
[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-morpholin-4-ylmethanone has a molecular weight of 532.57 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 155178636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).