(4S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-[(4-methoxyphenyl)methylideneamino]piperidin-3-ol

C30H29FN8O2 — CID 126499985

IUPAC(4S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-[(4-methoxyphenyl)methylideneamino]piperidin-3-ol
SMILESCOc1ccc(/C=N/[C@H]2CCN(Cc3ccn4nc(-c5ccccn5)nc(Nc5ccncc5F)c34)CC2O)cc1
InChIInChI=1S/C30H29FN8O2/c1-41-22-7-5-20(6-8-22)16-34-25-11-14-38(19-27(25)40)18-21-10-15-39-28(21)30(35-24-9-13-32-17-23(24)31)36-29(37-39)26-4-2-3-12-33-26/h2-10,12-13,15-17,25,27,40H,11,14,18-19H2,1H3,(H,32,35,36,37)/b34-16+/t25-,27?/m0/s1
InChIKeyBZFWRETZHYGJEU-KRKVWEBNSA-N
MW552.61 g/mol
LogP4.13
Rot. Bonds8

About (4S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-[(4-methoxyphenyl)methylideneamino]piperidin-3-ol

(4S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-[(4-methoxyphenyl)methylideneamino]piperidin-3-ol (PubChem CID 126499985) has the molecular formula C30H29FN8O2 and a molecular weight of 552.61 g/mol. Its IUPAC name is (4S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-[(4-methoxyphenyl)methylideneamino]piperidin-3-ol.

Molecular Properties

Compound Name(4S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-[(4-methoxyphenyl)methylideneamino]piperidin-3-ol
PubChem CID126499985
Molecular FormulaC30H29FN8O2
Molecular Weight552.61 g/mol
Exact Mass552.24
IUPAC Name(4S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-[(4-methoxyphenyl)methylideneamino]piperidin-3-ol
SMILESCOc1ccc(/C=N/[C@H]2CCN(Cc3ccn4nc(-c5ccccn5)nc(Nc5ccncc5F)c34)CC2O)cc1
InChIInChI=1S/C30H29FN8O2/c1-41-22-7-5-20(6-8-22)16-34-25-11-14-38(19-27(25)40)18-21-10-15-39-28(21)30(35-24-9-13-32-17-23(24)31)36-29(37-39)26-4-2-3-12-33-26/h2-10,12-13,15-17,25,27,40H,11,14,18-19H2,1H3,(H,32,35,36,37)/b34-16+/t25-,27?/m0/s1
InChIKeyBZFWRETZHYGJEU-KRKVWEBNSA-N
XLogP4.13
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-[(4-methoxyphenyl)methylideneamino]piperidin-3-ol?
The IUPAC name of (4S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-[(4-methoxyphenyl)methylideneamino]piperidin-3-ol (CID 126499985) is (4S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-[(4-methoxyphenyl)methylideneamino]piperidin-3-ol.
What is the SMILES notation for (4S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-[(4-methoxyphenyl)methylideneamino]piperidin-3-ol?
The canonical SMILES for (4S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-[(4-methoxyphenyl)methylideneamino]piperidin-3-ol is COc1ccc(/C=N/[C@H]2CCN(Cc3ccn4nc(-c5ccccn5)nc(Nc5ccncc5F)c34)CC2O)cc1.
What is the InChIKey of (4S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-[(4-methoxyphenyl)methylideneamino]piperidin-3-ol?
The InChIKey is BZFWRETZHYGJEU-KRKVWEBNSA-N. The full InChI is InChI=1S/C30H29FN8O2/c1-41-22-7-5-20(6-8-22)16-34-25-11-14-38(19-27(25)40)18-21-10-15-39-28(21)30(35-24-9-13-32-17-23(24)31)36-29(37-39)26-4-2-3-12-33-26/h2-10,12-13,15-17,25,27,40H,11,14,18-19H2,1H3,(H,32,35,36,37)/b34-16+/t25-,27?/m0/s1.
What are the key properties of (4S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-[(4-methoxyphenyl)methylideneamino]piperidin-3-ol?
(4S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-[(4-methoxyphenyl)methylideneamino]piperidin-3-ol has a molecular weight of 552.61 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-[(4-methoxyphenyl)methylideneamino]piperidin-3-ol is sourced from PubChem (CID 126499985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).