3,3-difluorohexane;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide

C27H30F5N7O — CID 145236138

IUPAC3,3-difluorohexane;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide
SMILESCCCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.CCCC(F)(F)CC
InChIInChI=1S/C21H18F3N7O.C6H12F2/c1-2-5-18(32)28-17-12-13(9-10-25-17)26-20-15-7-4-11-31(15)30-19(29-20)14-6-3-8-16(27-14)21(22,23)24;1-3-5-6(7,8)4-2/h3-4,6-12H,2,5H2,1H3,(H2,25,26,28,29,30,32);3-5H2,1-2H3
InChIKeyKMCASSIWTYPHJZ-UHFFFAOYSA-N
MW563.58 g/mol
LogP7.52
Rot. Bonds9

About 3,3-difluorohexane;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide

3,3-difluorohexane;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide (PubChem CID 145236138) has the molecular formula C27H30F5N7O and a molecular weight of 563.58 g/mol. Its IUPAC name is 3,3-difluorohexane;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide.

Molecular Properties

Compound Name3,3-difluorohexane;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide
PubChem CID145236138
Molecular FormulaC27H30F5N7O
Molecular Weight563.58 g/mol
Exact Mass563.24
IUPAC Name3,3-difluorohexane;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide
SMILESCCCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.CCCC(F)(F)CC
InChIInChI=1S/C21H18F3N7O.C6H12F2/c1-2-5-18(32)28-17-12-13(9-10-25-17)26-20-15-7-4-11-31(15)30-19(29-20)14-6-3-8-16(27-14)21(22,23)24;1-3-5-6(7,8)4-2/h3-4,6-12H,2,5H2,1H3,(H2,25,26,28,29,30,32);3-5H2,1-2H3
InChIKeyKMCASSIWTYPHJZ-UHFFFAOYSA-N
XLogP7.52
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.58
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3,3-difluorohexane;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
CID 126484161
ethane;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
CID 145236214
methyl N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]carbamate
CID 126484459
2-pyrrolidin-1-yl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
CID 145236132
2-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
CID 126499814
N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]methanesulfonamide
CID 126484227
2-N-(1-cyclobutylidene-2-methoxyethyl)-4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine
CID 145236208
N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide
CID 145236062
N-[3-(fluoromethyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
CID 145236024
3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]butanamide
CID 126537583
1-[4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanone
CID 135271431
2-(4-methylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
CID 126537449

Frequently Asked Questions

What is the IUPAC name of 3,3-difluorohexane;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide?
The IUPAC name of 3,3-difluorohexane;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide (CID 145236138) is 3,3-difluorohexane;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide.
What is the SMILES notation for 3,3-difluorohexane;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide?
The canonical SMILES for 3,3-difluorohexane;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide is CCCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.CCCC(F)(F)CC.
What is the InChIKey of 3,3-difluorohexane;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide?
The InChIKey is KMCASSIWTYPHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O.C6H12F2/c1-2-5-18(32)28-17-12-13(9-10-25-17)26-20-15-7-4-11-31(15)30-19(29-20)14-6-3-8-16(27-14)21(22,23)24;1-3-5-6(7,8)4-2/h3-4,6-12H,2,5H2,1H3,(H2,25,26,28,29,30,32);3-5H2,1-2H3.
What are the key properties of 3,3-difluorohexane;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide?
3,3-difluorohexane;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide has a molecular weight of 563.58 g/mol, XLogP of 7.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorohexane;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide is sourced from PubChem (CID 145236138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).