5-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine

C24H31F3N8O3S — CID 146544517

IUPAC5-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCc1c(CN2CCN(S(C)(=O)=O)CC2)cc2c(N3CCOC[C@@H]3C)nc(-c3cnc(N)cc3C(F)(F)F)nn12
InChIInChI=1S/C24H31F3N8O3S/c1-15-14-38-9-8-34(15)23-20-10-17(13-32-4-6-33(7-5-32)39(3,36)37)16(2)35(20)31-22(30-23)18-12-29-21(28)11-19(18)24(25,26)27/h10-12,15H,4-9,13-14H2,1-3H3,(H2,28,29)/t15-/m0/s1
InChIKeyLKMDWACCTDPDOD-HNNXBMFYSA-N
MW568.63 g/mol
LogP2.00
Rot. Bonds5

About 5-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine

5-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 146544517) has the molecular formula C24H31F3N8O3S and a molecular weight of 568.63 g/mol. Its IUPAC name is 5-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
PubChem CID146544517
Molecular FormulaC24H31F3N8O3S
Molecular Weight568.63 g/mol
Exact Mass568.22
IUPAC Name5-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCc1c(CN2CCN(S(C)(=O)=O)CC2)cc2c(N3CCOC[C@@H]3C)nc(-c3cnc(N)cc3C(F)(F)F)nn12
InChIInChI=1S/C24H31F3N8O3S/c1-15-14-38-9-8-34(15)23-20-10-17(13-32-4-6-33(7-5-32)39(3,36)37)16(2)35(20)31-22(30-23)18-12-29-21(28)11-19(18)24(25,26)27/h10-12,15H,4-9,13-14H2,1-3H3,(H2,28,29)/t15-/m0/s1
InChIKeyLKMDWACCTDPDOD-HNNXBMFYSA-N
XLogP2.00
TPSA122.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine (CID 146544517) is 5-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine is Cc1c(CN2CCN(S(C)(=O)=O)CC2)cc2c(N3CCOC[C@@H]3C)nc(-c3cnc(N)cc3C(F)(F)F)nn12.
What is the InChIKey of 5-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is LKMDWACCTDPDOD-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H31F3N8O3S/c1-15-14-38-9-8-34(15)23-20-10-17(13-32-4-6-33(7-5-32)39(3,36)37)16(2)35(20)31-22(30-23)18-12-29-21(28)11-19(18)24(25,26)27/h10-12,15H,4-9,13-14H2,1-3H3,(H2,28,29)/t15-/m0/s1.
What are the key properties of 5-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?
5-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 568.63 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 146544517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).