5-[7-methyl-4-morpholin-4-yl-6-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine

C26H31F3N8O2 — CID 146544504

IUPAC5-[7-methyl-4-morpholin-4-yl-6-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCc1c(CN2CC3CC2CN3C2COC2)cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn12
InChIInChI=1S/C26H31F3N8O2/c1-15-16(10-35-11-18-7-17(35)12-36(18)19-13-39-14-19)6-22-25(34-2-4-38-5-3-34)32-24(33-37(15)22)20-9-31-23(30)8-21(20)26(27,28)29/h6,8-9,17-19H,2-5,7,10-14H2,1H3,(H2,30,31)
InChIKeyUCSUXJKBCKMQHP-UHFFFAOYSA-N
MW544.58 g/mol
LogP2.19
Rot. Bonds5

About 5-[7-methyl-4-morpholin-4-yl-6-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine

5-[7-methyl-4-morpholin-4-yl-6-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 146544504) has the molecular formula C26H31F3N8O2 and a molecular weight of 544.58 g/mol. Its IUPAC name is 5-[7-methyl-4-morpholin-4-yl-6-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[7-methyl-4-morpholin-4-yl-6-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
PubChem CID146544504
Molecular FormulaC26H31F3N8O2
Molecular Weight544.58 g/mol
Exact Mass544.25
IUPAC Name5-[7-methyl-4-morpholin-4-yl-6-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCc1c(CN2CC3CC2CN3C2COC2)cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn12
InChIInChI=1S/C26H31F3N8O2/c1-15-16(10-35-11-18-7-17(35)12-36(18)19-13-39-14-19)6-22-25(34-2-4-38-5-3-34)32-24(33-37(15)22)20-9-31-23(30)8-21(20)26(27,28)29/h6,8-9,17-19H,2-5,7,10-14H2,1H3,(H2,30,31)
InChIKeyUCSUXJKBCKMQHP-UHFFFAOYSA-N
XLogP2.19
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.58
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[7-methyl-4-morpholin-4-yl-6-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[7-methyl-4-morpholin-4-yl-6-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-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-morpholin-4-yl-6-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine (CID 146544504) is 5-[7-methyl-4-morpholin-4-yl-6-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-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-morpholin-4-yl-6-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-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-morpholin-4-yl-6-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine is Cc1c(CN2CC3CC2CN3C2COC2)cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn12.
What is the InChIKey of 5-[7-methyl-4-morpholin-4-yl-6-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is UCSUXJKBCKMQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N8O2/c1-15-16(10-35-11-18-7-17(35)12-36(18)19-13-39-14-19)6-22-25(34-2-4-38-5-3-34)32-24(33-37(15)22)20-9-31-23(30)8-21(20)26(27,28)29/h6,8-9,17-19H,2-5,7,10-14H2,1H3,(H2,30,31).
What are the key properties of 5-[7-methyl-4-morpholin-4-yl-6-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?
5-[7-methyl-4-morpholin-4-yl-6-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 544.58 g/mol, XLogP of 2.19, 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-morpholin-4-yl-6-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 146544504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).