4-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-(trifluoromethyl)cyclohexan-1-ol

C22H22F3N7O — CID 171551869

IUPAC4-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-(trifluoromethyl)cyclohexan-1-ol
SMILESCNc1nc(NC2CCC(O)(C(F)(F)F)CC2)nn2ccc(-c3ccc4ncccc4n3)c12
InChIInChI=1S/C22H22F3N7O/c1-26-19-18-14(15-4-5-16-17(29-15)3-2-11-27-16)8-12-32(18)31-20(30-19)28-13-6-9-21(33,10-7-13)22(23,24)25/h2-5,8,11-13,33H,6-7,9-10H2,1H3,(H2,26,28,30,31)
InChIKeyNIZWPLJYZVCWLC-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.03
Rot. Bonds4

About 4-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-(trifluoromethyl)cyclohexan-1-ol

4-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-(trifluoromethyl)cyclohexan-1-ol (PubChem CID 171551869) has the molecular formula C22H22F3N7O and a molecular weight of 457.46 g/mol. Its IUPAC name is 4-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-(trifluoromethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-(trifluoromethyl)cyclohexan-1-ol
PubChem CID171551869
Molecular FormulaC22H22F3N7O
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Name4-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-(trifluoromethyl)cyclohexan-1-ol
SMILESCNc1nc(NC2CCC(O)(C(F)(F)F)CC2)nn2ccc(-c3ccc4ncccc4n3)c12
InChIInChI=1S/C22H22F3N7O/c1-26-19-18-14(15-4-5-16-17(29-15)3-2-11-27-16)8-12-32(18)31-20(30-19)28-13-6-9-21(33,10-7-13)22(23,24)25/h2-5,8,11-13,33H,6-7,9-10H2,1H3,(H2,26,28,30,31)
InChIKeyNIZWPLJYZVCWLC-UHFFFAOYSA-N
XLogP4.03
TPSA100.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-(trifluoromethyl)cyclohexan-1-ol with MolForge

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Related Compounds

1-methyl-3-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutan-1-ol
CID 171551508
1-[4-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
CID 171551474
2-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733829
1-methyl-4-[[4-(methylamino)-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol
CID 170642899
2-N-[(3S,4S)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-4-N-methyl-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551735
ethane-1,2-diol;methylcyclobutane;4-N-methyl-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171550970
4-[[5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
CID 178000721
2-[4-[[4-(methylamino)-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol
CID 171552099
1-methyl-4-[[4-(methylamino)-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxycyclohexan-1-ol
CID 171550894
N,1-dimethyl-3-[[4-(methylamino)-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutane-1-carboxamide
CID 171551155
1-[7-[[5-imidazo[1,2-b]pyridazin-6-yl-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 171552030
(3R)-3-fluoro-1-methylpiperidine;4-N-methyl-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551078

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-(trifluoromethyl)cyclohexan-1-ol?
The IUPAC name of 4-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-(trifluoromethyl)cyclohexan-1-ol (CID 171551869) is 4-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-(trifluoromethyl)cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-(trifluoromethyl)cyclohexan-1-ol?
The canonical SMILES for 4-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-(trifluoromethyl)cyclohexan-1-ol is CNc1nc(NC2CCC(O)(C(F)(F)F)CC2)nn2ccc(-c3ccc4ncccc4n3)c12.
What is the InChIKey of 4-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-(trifluoromethyl)cyclohexan-1-ol?
The InChIKey is NIZWPLJYZVCWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O/c1-26-19-18-14(15-4-5-16-17(29-15)3-2-11-27-16)8-12-32(18)31-20(30-19)28-13-6-9-21(33,10-7-13)22(23,24)25/h2-5,8,11-13,33H,6-7,9-10H2,1H3,(H2,26,28,30,31).
What are the key properties of 4-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-(trifluoromethyl)cyclohexan-1-ol?
4-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-(trifluoromethyl)cyclohexan-1-ol has a molecular weight of 457.46 g/mol, XLogP of 4.03, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-(trifluoromethyl)cyclohexan-1-ol is sourced from PubChem (CID 171551869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).