5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide

C24H29F3N6O2 — CID 155178645

IUPAC5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESC[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cncc(C(=O)N(C)C)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C24H29F3N6O2/c1-14(10-24(25,26)27)30-23-29-13-21-19(16-8-17(12-28-11-16)22(35)32(2)3)9-20(33(21)31-23)15-4-6-18(34)7-5-15/h8-9,11-15,18,34H,4-7,10H2,1-3H3,(H,30,31)/t14-,15?,18?/m0/s1
InChIKeyAGQOQUJIMSZBOW-SYJJWHGVSA-N
MW490.53 g/mol
LogP4.26
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]-N,N-dimethylpyridine-3-carboxamide

5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 155178645) has the molecular formula C24H29F3N6O2 and a molecular weight of 490.53 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]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide
PubChem CID155178645
Molecular FormulaC24H29F3N6O2
Molecular Weight490.53 g/mol
Exact Mass490.23
IUPAC Name5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESC[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cncc(C(=O)N(C)C)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C24H29F3N6O2/c1-14(10-24(25,26)27)30-23-29-13-21-19(16-8-17(12-28-11-16)22(35)32(2)3)9-20(33(21)31-23)15-4-6-18(34)7-5-15/h8-9,11-15,18,34H,4-7,10H2,1-3H3,(H,30,31)/t14-,15?,18?/m0/s1
InChIKeyAGQOQUJIMSZBOW-SYJJWHGVSA-N
XLogP4.26
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide 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]-N,N-dimethylpyridine-3-carboxamide?
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]-N,N-dimethylpyridine-3-carboxamide (CID 155178645) is 5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide.
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]-N,N-dimethylpyridine-3-carboxamide?
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]-N,N-dimethylpyridine-3-carboxamide is C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cncc(C(=O)N(C)C)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]-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is AGQOQUJIMSZBOW-SYJJWHGVSA-N. The full InChI is InChI=1S/C24H29F3N6O2/c1-14(10-24(25,26)27)30-23-29-13-21-19(16-8-17(12-28-11-16)22(35)32(2)3)9-20(33(21)31-23)15-4-6-18(34)7-5-15/h8-9,11-15,18,34H,4-7,10H2,1-3H3,(H,30,31)/t14-,15?,18?/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]-N,N-dimethylpyridine-3-carboxamide?
5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 490.53 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 155178645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).