2-[(4-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C23H26FN7O — CID 58494438

IUPAC2-[(4-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(OCCN3CCCC3)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C23H26FN7O/c1-16-15-20(28-27-16)25-22-19-5-4-12-31(19)29-23(26-22)21(17-6-8-18(24)9-7-17)32-14-13-30-10-2-3-11-30/h4-9,12,15,21H,2-3,10-11,13-14H2,1H3,(H2,25,26,27,28,29)
InChIKeyGLZDKXSGFPTXJQ-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.85
Rot. Bonds8

About 2-[(4-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-[(4-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 58494438) has the molecular formula C23H26FN7O and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID58494438
Molecular FormulaC23H26FN7O
Molecular Weight435.51 g/mol
Exact Mass435.22
IUPAC Name2-[(4-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(OCCN3CCCC3)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C23H26FN7O/c1-16-15-20(28-27-16)25-22-19-5-4-12-31(19)29-23(26-22)21(17-6-8-18(24)9-7-17)32-14-13-30-10-2-3-11-30/h4-9,12,15,21H,2-3,10-11,13-14H2,1H3,(H2,25,26,27,28,29)
InChIKeyGLZDKXSGFPTXJQ-UHFFFAOYSA-N
XLogP3.85
TPSA83.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2r,3s,5r)-2-(2,5-Difluorophenyl)-5-(7h-Pyrrolo[3',4':3,4]pyrazolo[1,5-A]pyrimidin-8(9h)-Yl)oxan-3-Amine
CID 24951732
N-(1H-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5H-furo[3,4-d]pyrimidin-4-amine
CID 92132733
2-(5-fluoro-2-pyridinyl)-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,6-bis(trideuteriomethyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
CID 162760083
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine
CID 24798754
N-(1H-indazol-3-yl)-7,7-dimethyl-2-(1H-pyrazol-4-yl)-5H-furo[3,4-d]pyrimidin-4-amine
CID 127027694
(2R,3S,5R)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 127050132
(2R,3S,5R)-5-(9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 127050761
(2R,3S,5R)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 127051045
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)oxan-3-amine
CID 127052289
5-(2-aminoethoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 10194801
5-[3-(dimethylamino)propoxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 22390490
3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-5-(pyridin-4-yl)-1H-pyrazolo[3,4-b]pyridine
CID 135497800

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-[(4-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 58494438) is 2-[(4-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-[(4-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-[(4-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1cc(Nc2nc(C(OCCN3CCCC3)c3ccc(F)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of 2-[(4-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is GLZDKXSGFPTXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O/c1-16-15-20(28-27-16)25-22-19-5-4-12-31(19)29-23(26-22)21(17-6-8-18(24)9-7-17)32-14-13-30-10-2-3-11-30/h4-9,12,15,21H,2-3,10-11,13-14H2,1H3,(H2,25,26,27,28,29).
What are the key properties of 2-[(4-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-[(4-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 435.51 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 58494438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).