2-[4-[[8-[8-[(6-fluoro-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C29H35FN10O2 — CID 135356648

IUPAC2-[4-[[8-[8-[(6-fluoro-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)C6OCc5ccc(F)nc5)cccn4n3)cn2)CC1
InChIInChI=1S/C29H35FN10O2/c1-36-9-11-37(12-10-36)26(41)18-39-17-23(14-32-39)33-29-34-28-24(3-2-8-40(28)35-29)38-15-21-5-6-22(16-38)27(21)42-19-20-4-7-25(30)31-13-20/h2-4,7-8,13-14,17,21-22,27H,5-6,9-12,15-16,18-19H2,1H3,(H,33,35)
InChIKeyJMNROVSWNBFLIA-UHFFFAOYSA-N
MW574.67 g/mol
LogP2.41
Rot. Bonds8

About 2-[4-[[8-[8-[(6-fluoro-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-[[8-[8-[(6-fluoro-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 135356648) has the molecular formula C29H35FN10O2 and a molecular weight of 574.67 g/mol. Its IUPAC name is 2-[4-[[8-[8-[(6-fluoro-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[[8-[8-[(6-fluoro-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID135356648
Molecular FormulaC29H35FN10O2
Molecular Weight574.67 g/mol
Exact Mass574.29
IUPAC Name2-[4-[[8-[8-[(6-fluoro-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)C6OCc5ccc(F)nc5)cccn4n3)cn2)CC1
InChIInChI=1S/C29H35FN10O2/c1-36-9-11-37(12-10-36)26(41)18-39-17-23(14-32-39)33-29-34-28-24(3-2-8-40(28)35-29)38-15-21-5-6-22(16-38)27(21)42-19-20-4-7-25(30)31-13-20/h2-4,7-8,13-14,17,21-22,27H,5-6,9-12,15-16,18-19H2,1H3,(H,33,35)
InChIKeyJMNROVSWNBFLIA-UHFFFAOYSA-N
XLogP2.41
TPSA108.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[4-[[8-[8-[(6-fluoro-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-[8-[(6-fluoro-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[[8-[8-[(6-fluoro-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 135356648) is 2-[4-[[8-[8-[(6-fluoro-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[[8-[8-[(6-fluoro-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[[8-[8-[(6-fluoro-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)C6OCc5ccc(F)nc5)cccn4n3)cn2)CC1.
What is the InChIKey of 2-[4-[[8-[8-[(6-fluoro-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is JMNROVSWNBFLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN10O2/c1-36-9-11-37(12-10-36)26(41)18-39-17-23(14-32-39)33-29-34-28-24(3-2-8-40(28)35-29)38-15-21-5-6-22(16-38)27(21)42-19-20-4-7-25(30)31-13-20/h2-4,7-8,13-14,17,21-22,27H,5-6,9-12,15-16,18-19H2,1H3,(H,33,35).
What are the key properties of 2-[4-[[8-[8-[(6-fluoro-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-[[8-[8-[(6-fluoro-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 574.67 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-[8-[(6-fluoro-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 135356648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).