4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-6-methylpyridine-2-carbaldehyde

C23H26F3N5O2 — CID 155178720

IUPAC4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-6-methylpyridine-2-carbaldehyde
SMILESCc1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)cc(C=O)n1
InChIInChI=1S/C23H26F3N5O2/c1-13-7-16(8-17(12-32)28-13)19-9-20(15-3-5-18(33)6-4-15)31-21(19)11-27-22(30-31)29-14(2)10-23(24,25)26/h7-9,11-12,14-15,18,33H,3-6,10H2,1-2H3,(H,29,30)/t14-,15?,18?/m0/s1
InChIKeyXPHAZNARHSAHKG-SYJJWHGVSA-N
MW461.49 g/mol
LogP4.68
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]-6-methylpyridine-2-carbaldehyde

4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-6-methylpyridine-2-carbaldehyde (PubChem CID 155178720) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 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]-6-methylpyridine-2-carbaldehyde.

Molecular Properties

Compound Name4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-6-methylpyridine-2-carbaldehyde
PubChem CID155178720
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-6-methylpyridine-2-carbaldehyde
SMILESCc1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)cc(C=O)n1
InChIInChI=1S/C23H26F3N5O2/c1-13-7-16(8-17(12-32)28-13)19-9-20(15-3-5-18(33)6-4-15)31-21(19)11-27-22(30-31)29-14(2)10-23(24,25)26/h7-9,11-12,14-15,18,33H,3-6,10H2,1-2H3,(H,29,30)/t14-,15?,18?/m0/s1
InChIKeyXPHAZNARHSAHKG-SYJJWHGVSA-N
XLogP4.68
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-6-methylpyridine-2-carbaldehyde 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]-6-methylpyridine-2-carbaldehyde?
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]-6-methylpyridine-2-carbaldehyde (CID 155178720) is 4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-6-methylpyridine-2-carbaldehyde.
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]-6-methylpyridine-2-carbaldehyde?
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]-6-methylpyridine-2-carbaldehyde is Cc1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)cc(C=O)n1.
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]-6-methylpyridine-2-carbaldehyde?
The InChIKey is XPHAZNARHSAHKG-SYJJWHGVSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c1-13-7-16(8-17(12-32)28-13)19-9-20(15-3-5-18(33)6-4-15)31-21(19)11-27-22(30-31)29-14(2)10-23(24,25)26/h7-9,11-12,14-15,18,33H,3-6,10H2,1-2H3,(H,29,30)/t14-,15?,18?/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]-6-methylpyridine-2-carbaldehyde?
4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-6-methylpyridine-2-carbaldehyde has a molecular weight of 461.49 g/mol, XLogP of 4.68, 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]-6-methylpyridine-2-carbaldehyde is sourced from PubChem (CID 155178720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).