N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]methyl]-5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C24H30F3N7O — CID 168933722

IUPACN-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]methyl]-5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC[C@@H]1CN(c2cc(C(F)(F)F)cc(CNc3ncnn4ccc(C5CCOCC5)c34)n2)C[C@H](C)N1
InChIInChI=1S/C24H30F3N7O/c1-15-12-33(13-16(2)31-15)21-10-18(24(25,26)27)9-19(32-21)11-28-23-22-20(17-4-7-35-8-5-17)3-6-34(22)30-14-29-23/h3,6,9-10,14-17,31H,4-5,7-8,11-13H2,1-2H3,(H,28,29,30)/t15-,16+
InChIKeyWOZDPWXFRUSDCG-IYBDPMFKSA-N
MW489.55 g/mol
LogP3.84
Rot. Bonds5

About N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]methyl]-5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]methyl]-5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 168933722) has the molecular formula C24H30F3N7O and a molecular weight of 489.55 g/mol. Its IUPAC name is N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]methyl]-5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]methyl]-5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID168933722
Molecular FormulaC24H30F3N7O
Molecular Weight489.55 g/mol
Exact Mass489.25
IUPAC NameN-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]methyl]-5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC[C@@H]1CN(c2cc(C(F)(F)F)cc(CNc3ncnn4ccc(C5CCOCC5)c34)n2)C[C@H](C)N1
InChIInChI=1S/C24H30F3N7O/c1-15-12-33(13-16(2)31-15)21-10-18(24(25,26)27)9-19(32-21)11-28-23-22-20(17-4-7-35-8-5-17)3-6-34(22)30-14-29-23/h3,6,9-10,14-17,31H,4-5,7-8,11-13H2,1-2H3,(H,28,29,30)/t15-,16+
InChIKeyWOZDPWXFRUSDCG-IYBDPMFKSA-N
XLogP3.84
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]methyl]-5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]methyl]-5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]methyl]-5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 168933722) is N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]methyl]-5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]methyl]-5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]methyl]-5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is C[C@@H]1CN(c2cc(C(F)(F)F)cc(CNc3ncnn4ccc(C5CCOCC5)c34)n2)C[C@H](C)N1.
What is the InChIKey of N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]methyl]-5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is WOZDPWXFRUSDCG-IYBDPMFKSA-N. The full InChI is InChI=1S/C24H30F3N7O/c1-15-12-33(13-16(2)31-15)21-10-18(24(25,26)27)9-19(32-21)11-28-23-22-20(17-4-7-35-8-5-17)3-6-34(22)30-14-29-23/h3,6,9-10,14-17,31H,4-5,7-8,11-13H2,1-2H3,(H,28,29,30)/t15-,16+.
What are the key properties of N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]methyl]-5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]methyl]-5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 489.55 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]methyl]-5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 168933722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).