7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C23H28F3N5 — CID 158881651

IUPAC7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCc1cc(-c2cc(C3CCC(C)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)ccn1
InChIInChI=1S/C23H28F3N5/c1-14-4-6-17(7-5-14)20-11-19(18-8-9-27-15(2)10-18)21-13-28-22(30-31(20)21)29-16(3)12-23(24,25)26/h8-11,13-14,16-17H,4-7,12H2,1-3H3,(H,29,30)/t14?,16-,17?/m0/s1
InChIKeyULDLBMGBGWFLAV-WIHSUSGWSA-N
MW431.51 g/mol
LogP6.15
Rot. Bonds5

About 7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 158881651) has the molecular formula C23H28F3N5 and a molecular weight of 431.51 g/mol. Its IUPAC name is 7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID158881651
Molecular FormulaC23H28F3N5
Molecular Weight431.51 g/mol
Exact Mass431.23
IUPAC Name7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCc1cc(-c2cc(C3CCC(C)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)ccn1
InChIInChI=1S/C23H28F3N5/c1-14-4-6-17(7-5-14)20-11-19(18-8-9-27-15(2)10-18)21-13-28-22(30-31(20)21)29-16(3)12-23(24,25)26/h8-11,13-14,16-17H,4-7,12H2,1-3H3,(H,29,30)/t14?,16-,17?/m0/s1
InChIKeyULDLBMGBGWFLAV-WIHSUSGWSA-N
XLogP6.15
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 158881651) is 7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is Cc1cc(-c2cc(C3CCC(C)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)ccn1.
What is the InChIKey of 7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is ULDLBMGBGWFLAV-WIHSUSGWSA-N. The full InChI is InChI=1S/C23H28F3N5/c1-14-4-6-17(7-5-14)20-11-19(18-8-9-27-15(2)10-18)21-13-28-22(30-31(20)21)29-16(3)12-23(24,25)26/h8-11,13-14,16-17H,4-7,12H2,1-3H3,(H,29,30)/t14?,16-,17?/m0/s1.
What are the key properties of 7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 431.51 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 158881651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).